REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1qz2_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSHMXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXEEDGGI DATA SEQUENCE IRRIQTRGEG YAKPNEGAIV EVALEGYYKD KLFDQRELRF EIGEGENLDL DATA SEQUENCE PYGLERAIQR MEKGEHSIVY LKPSYAFGSV GKEKFQIPPN AELKYELHLK DATA SEQUENCE SFEKAKESWE MNSEEKLEQS TIVKERGTVY FKEGKYKQAL LQYKKIVSWL DATA SEQUENCE EYESSFSNEE AQKAQALRLA SHLNLAMCHL KLQAFSAAIE SCNKALELDS DATA SEQUENCE NNEKGLFRRG EAHLAVNDFE LARADFQKVL QLYPNNKAAK TQLAVCQQRI DATA SEQUENCE RRQLAREKKL YANMFERLAE EENKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.985 174.900 0.141 0.000 0.946 1 G CA 0.000 45.180 45.100 0.133 0.000 0.502 2 S N 0.017 115.847 115.700 0.216 0.000 4.393 2 S HA -0.102 4.368 4.470 0.000 0.000 0.095 2 S C 0.240 174.891 174.600 0.086 0.000 1.009 2 S CA 0.473 58.728 58.200 0.091 0.000 0.889 2 S CB -2.410 60.826 63.200 0.061 0.000 0.570 2 S HN 1.503 nan 8.310 nan 0.000 0.803 3 H N 1.182 120.252 119.070 -0.001 0.000 2.344 3 H HA 0.884 5.440 4.556 0.000 0.000 0.333 3 H C 0.501 175.826 175.328 -0.005 0.000 1.607 3 H CA -0.435 55.612 56.048 -0.001 0.000 1.455 3 H CB 0.179 29.942 29.762 0.003 0.000 1.716 3 H HN 0.520 nan 8.280 nan 0.000 0.646 146 E N 2.456 122.673 120.200 0.028 0.000 2.333 146 E HA -0.175 4.175 4.350 0.000 0.000 0.198 146 E C 0.013 176.694 176.600 0.135 0.000 1.007 146 E CA 0.978 57.446 56.400 0.114 0.000 0.845 146 E CB -0.308 29.374 29.700 -0.030 0.000 0.766 146 E HN 0.168 nan 8.360 nan 0.000 0.507 147 D N 0.875 121.319 120.400 0.073 0.000 3.478 147 D HA -0.201 4.439 4.640 0.000 0.000 0.219 147 D C 0.805 177.155 176.300 0.083 0.000 1.143 147 D CA 1.024 55.066 54.000 0.069 0.000 1.047 147 D CB -1.039 39.800 40.800 0.064 0.000 0.820 147 D HN 0.574 nan 8.370 nan 0.000 0.393 148 G N 2.380 111.217 108.800 0.062 0.000 2.225 148 G HA2 -0.351 3.609 3.960 0.000 0.000 0.272 148 G HA3 -0.351 3.609 3.960 0.000 0.000 0.272 148 G C 1.289 176.256 174.900 0.112 0.000 0.996 148 G CA 1.115 46.257 45.100 0.070 0.000 0.710 148 G HN 1.001 nan 8.290 nan 0.000 0.522 149 G N -0.400 108.505 108.800 0.176 0.000 2.408 149 G HA2 0.216 4.176 3.960 0.000 0.000 0.217 149 G HA3 0.216 4.176 3.960 0.000 0.000 0.217 149 G C 0.711 175.714 174.900 0.172 0.000 1.150 149 G CA 0.929 46.252 45.100 0.373 0.000 0.776 149 G HN 0.698 nan 8.290 nan 0.000 0.542 150 I N 1.050 121.588 120.570 -0.053 0.000 2.448 150 I HA 0.358 4.528 4.170 0.000 0.000 0.281 150 I C -1.401 174.694 176.117 -0.036 0.000 1.027 150 I CA -0.783 60.462 61.300 -0.093 0.000 1.111 150 I CB 1.990 39.828 38.000 -0.270 0.000 1.236 150 I HN -0.129 nan 8.210 nan 0.000 0.452 151 I N 6.083 126.673 120.570 0.032 0.000 2.509 151 I HA 0.575 4.745 4.170 0.000 0.000 0.293 151 I C -0.183 175.921 176.117 -0.021 0.000 1.020 151 I CA -0.686 60.636 61.300 0.036 0.000 1.088 151 I CB 1.745 39.814 38.000 0.115 0.000 1.267 151 I HN 0.530 nan 8.210 nan 0.000 0.430 152 R N 3.934 124.402 120.500 -0.054 0.000 2.532 152 R HA 0.710 5.050 4.340 0.000 0.000 0.297 152 R C -1.084 175.164 176.300 -0.087 0.000 0.984 152 R CA -0.849 55.179 56.100 -0.120 0.000 0.884 152 R CB 1.706 31.947 30.300 -0.098 0.000 1.182 152 R HN 0.540 nan 8.270 nan 0.000 0.442 153 R N 3.325 123.747 120.500 -0.131 0.000 2.254 153 R HA 0.325 4.665 4.340 0.000 0.000 0.318 153 R C -0.140 176.131 176.300 -0.049 0.000 1.031 153 R CA -0.450 55.615 56.100 -0.059 0.000 0.905 153 R CB 1.145 31.423 30.300 -0.038 0.000 1.050 153 R HN 0.595 nan 8.270 nan 0.000 0.456 154 I N 5.257 125.814 120.570 -0.021 0.000 2.257 154 I HA 0.029 4.199 4.170 0.000 0.000 0.290 154 I C 0.476 176.587 176.117 -0.009 0.000 1.137 154 I CA -0.380 60.914 61.300 -0.010 0.000 1.255 154 I CB 0.131 38.130 38.000 -0.001 0.000 1.485 154 I HN 0.363 nan 8.210 nan 0.000 0.534 155 Q N 3.836 123.629 119.800 -0.011 0.000 2.256 155 Q HA 0.334 4.674 4.340 0.000 0.000 0.254 155 Q C 0.117 176.085 176.000 -0.053 0.000 0.916 155 Q CA -0.351 55.435 55.803 -0.028 0.000 0.932 155 Q CB 1.610 30.332 28.738 -0.027 0.000 1.207 155 Q HN 0.624 nan 8.270 nan 0.000 0.426 156 T N 0.794 115.292 114.554 -0.093 0.000 5.393 156 T HA -0.150 4.200 4.350 0.000 0.000 0.267 156 T C 0.082 174.728 174.700 -0.089 0.000 2.207 156 T CA 0.712 62.709 62.100 -0.172 0.000 3.771 156 T CB -1.207 67.394 68.868 -0.444 0.000 0.494 156 T HN 0.901 nan 8.240 nan 0.000 1.125 157 R N 1.512 121.994 120.500 -0.030 0.000 4.797 157 R HA 0.057 4.397 4.340 0.000 0.000 0.146 157 R C 0.625 176.937 176.300 0.020 0.000 0.258 157 R CA 0.918 57.023 56.100 0.007 0.000 0.909 157 R CB -2.015 28.289 30.300 0.006 0.000 0.954 157 R HN 0.616 nan 8.270 nan 0.000 0.273 158 G N 1.434 110.265 108.800 0.051 0.000 2.712 158 G HA2 -0.023 3.937 3.960 0.000 0.000 0.258 158 G HA3 -0.023 3.937 3.960 0.000 0.000 0.258 158 G C -0.509 174.439 174.900 0.079 0.000 1.241 158 G CA -0.625 44.518 45.100 0.073 0.000 0.923 158 G HN 0.671 nan 8.290 nan 0.000 0.548 159 E N 0.067 120.319 120.200 0.087 0.000 3.024 159 E HA 0.165 4.515 4.350 0.000 0.000 0.224 159 E C 1.413 178.080 176.600 0.111 0.000 1.135 159 E CA 0.732 57.185 56.400 0.088 0.000 0.934 159 E CB -0.757 28.993 29.700 0.083 0.000 0.977 159 E HN 0.667 nan 8.360 nan 0.000 0.537 160 G N 3.234 112.101 108.800 0.112 0.000 2.714 160 G HA2 -0.016 3.944 3.960 0.000 0.000 0.278 160 G HA3 -0.016 3.944 3.960 0.000 0.000 0.278 160 G C -0.671 174.367 174.900 0.230 0.000 1.288 160 G CA 0.148 45.334 45.100 0.143 0.000 1.027 160 G HN 0.757 nan 8.290 nan 0.000 0.607 161 Y N -1.581 118.757 120.300 0.064 0.000 2.709 161 Y HA 0.004 4.554 4.550 0.000 0.000 0.055 161 Y C 0.294 176.259 175.900 0.107 0.000 1.885 161 Y CA 1.222 59.364 58.100 0.070 0.000 1.256 161 Y CB -1.271 37.218 38.460 0.049 0.000 1.910 161 Y HN 1.843 nan 8.280 nan 0.000 0.286 162 A N 3.105 125.943 122.820 0.030 0.000 3.456 162 A HA 0.669 4.989 4.320 0.000 0.000 0.078 162 A C -0.026 177.669 177.584 0.184 0.000 1.411 162 A CA -0.069 52.018 52.037 0.082 0.000 2.172 162 A CB 0.304 19.490 19.000 0.311 0.000 2.311 162 A HN 0.990 nan 8.150 nan 0.000 1.006 163 K N -0.334 120.170 120.400 0.175 0.000 4.950 163 K HA -0.061 4.259 4.320 0.000 0.000 0.899 163 K C -3.005 173.428 176.600 -0.278 0.000 2.003 163 K CA 0.585 56.777 56.287 -0.159 0.000 1.492 163 K CB -0.823 31.655 32.500 -0.037 0.000 2.919 163 K HN 0.592 nan 8.250 nan 0.000 0.166 164 P HA 0.041 nan 4.420 nan 0.000 0.293 164 P C -0.510 176.671 177.300 -0.198 0.000 1.300 164 P CA -0.438 62.361 63.100 -0.502 0.000 0.792 164 P CB 0.671 31.851 31.700 -0.866 0.000 0.925 165 N N 2.800 121.468 118.700 -0.054 0.000 2.290 165 N HA -0.016 4.724 4.740 0.000 0.000 0.269 165 N C 0.748 176.235 175.510 -0.038 0.000 1.295 165 N CA -0.237 52.804 53.050 -0.015 0.000 0.932 165 N CB 0.628 39.139 38.487 0.040 0.000 1.128 165 N HN 0.440 nan 8.380 nan 0.000 0.532 166 E N -0.123 120.073 120.200 -0.007 0.000 1.964 166 E HA -0.085 4.265 4.350 0.000 0.000 0.203 166 E C 1.857 178.437 176.600 -0.033 0.000 0.952 166 E CA 1.044 57.431 56.400 -0.021 0.000 0.892 166 E CB -0.982 28.720 29.700 0.004 0.000 0.831 166 E HN 0.726 nan 8.360 nan 0.000 0.548 167 G N 0.800 109.597 108.800 -0.006 0.000 3.357 167 G HA2 -0.305 3.655 3.960 0.000 0.000 0.222 167 G HA3 -0.305 3.655 3.960 0.000 0.000 0.222 167 G C 0.442 175.336 174.900 -0.011 0.000 1.070 167 G CA 0.828 45.927 45.100 -0.002 0.000 0.675 167 G HN 0.499 nan 8.290 nan 0.000 0.672 168 A N 0.027 122.832 122.820 -0.025 0.000 2.498 168 A HA 0.479 4.799 4.320 0.000 0.000 0.239 168 A C 0.595 178.127 177.584 -0.088 0.000 1.068 168 A CA -0.272 51.754 52.037 -0.019 0.000 0.766 168 A CB 0.382 19.393 19.000 0.017 0.000 1.003 168 A HN 0.154 nan 8.150 nan 0.000 0.497 169 I N 1.514 122.056 120.570 -0.046 0.000 2.662 169 I HA 0.471 4.641 4.170 0.000 0.000 0.291 169 I C 0.313 176.386 176.117 -0.073 0.000 1.046 169 I CA 0.053 61.300 61.300 -0.087 0.000 1.361 169 I CB 1.042 39.025 38.000 -0.029 0.000 1.429 169 I HN 0.386 nan 8.210 nan 0.000 0.558 170 V N 4.939 124.767 119.914 -0.143 0.000 3.077 170 V HA 0.316 4.436 4.120 0.000 0.000 0.299 170 V C -0.909 175.190 176.094 0.008 0.000 1.276 170 V CA -0.598 61.666 62.300 -0.059 0.000 0.993 170 V CB 2.753 34.456 31.823 -0.200 0.000 1.076 170 V HN 0.809 nan 8.190 nan 0.000 0.434 171 E N 3.131 123.364 120.200 0.056 0.000 2.151 171 E HA 0.699 5.049 4.350 0.000 0.000 0.275 171 E C -1.422 175.202 176.600 0.039 0.000 0.936 171 E CA -0.451 55.982 56.400 0.054 0.000 0.777 171 E CB 2.344 32.046 29.700 0.003 0.000 1.108 171 E HN 0.446 nan 8.360 nan 0.000 0.401 172 V N 1.221 121.175 119.914 0.067 0.000 2.962 172 V HA 0.621 4.741 4.120 0.000 0.000 0.313 172 V C -0.740 175.331 176.094 -0.038 0.000 1.099 172 V CA -0.937 61.377 62.300 0.023 0.000 0.971 172 V CB 2.055 33.953 31.823 0.125 0.000 1.028 172 V HN 0.753 nan 8.190 nan 0.000 0.430 173 A N 3.852 126.635 122.820 -0.062 0.000 2.277 173 A HA 0.766 5.086 4.320 0.000 0.000 0.318 173 A C -0.565 177.013 177.584 -0.010 0.000 1.339 173 A CA -0.332 51.679 52.037 -0.043 0.000 0.875 173 A CB 0.139 19.117 19.000 -0.038 0.000 1.158 173 A HN 0.757 nan 8.150 nan 0.000 0.514 174 L N 1.086 122.297 121.223 -0.019 0.000 2.479 174 L HA 0.559 4.899 4.340 0.000 0.000 0.249 174 L C 0.387 177.249 176.870 -0.013 0.000 1.178 174 L CA -0.218 54.618 54.840 -0.005 0.000 0.811 174 L CB 0.721 42.767 42.059 -0.022 0.000 1.187 174 L HN 0.809 nan 8.230 nan 0.000 0.480 175 E N -0.180 120.006 120.200 -0.024 0.000 2.488 175 E HA 0.120 4.470 4.350 0.000 0.000 0.275 175 E C -0.986 175.341 176.600 -0.456 0.000 1.124 175 E CA -0.266 55.985 56.400 -0.249 0.000 0.584 175 E CB 0.655 30.332 29.700 -0.039 0.000 1.175 175 E HN 0.728 nan 8.360 nan 0.000 0.410 176 G N 1.893 110.134 108.800 -0.931 0.000 2.368 176 G HA2 0.575 4.535 3.960 0.000 0.000 0.320 176 G HA3 0.575 4.535 3.960 0.000 0.000 0.320 176 G C -1.015 172.782 174.900 -1.837 0.000 1.158 176 G CA -0.222 43.929 45.100 -1.580 0.000 0.912 176 G HN 0.136 nan 8.290 nan 0.000 0.456 177 Y N 1.689 121.501 120.300 -0.813 0.000 2.377 177 Y HA 0.390 4.940 4.550 0.000 0.000 0.339 177 Y C 0.573 176.508 175.900 0.060 0.000 1.011 177 Y CA -1.114 56.766 58.100 -0.366 0.000 1.093 177 Y CB 1.445 39.799 38.460 -0.177 0.000 1.201 177 Y HN 0.639 nan 8.280 nan 0.000 0.455 178 Y N 2.554 123.078 120.300 0.374 0.000 3.109 178 Y HA 0.003 4.553 4.550 -0.000 0.000 0.211 178 Y C 1.750 177.757 175.900 0.179 0.000 0.890 178 Y CA 0.963 59.262 58.100 0.332 0.000 0.914 178 Y CB -0.029 38.592 38.460 0.268 0.000 1.096 178 Y HN 0.439 nan 8.280 nan 0.000 0.495 179 K N 0.564 120.597 120.400 -0.613 0.000 2.362 179 K HA -0.081 4.239 4.320 0.000 0.000 0.200 179 K C -0.166 176.338 176.600 -0.159 0.000 1.046 179 K CA 1.643 57.609 56.287 -0.535 0.000 0.952 179 K CB -0.250 31.895 32.500 -0.590 0.000 0.753 179 K HN 0.654 nan 8.250 nan 0.000 0.466 180 D N -0.238 120.169 120.400 0.011 0.000 4.346 180 D HA -0.068 4.572 4.640 0.000 0.000 0.101 180 D C -1.238 175.177 176.300 0.192 0.000 0.504 180 D CA 0.064 54.108 54.000 0.073 0.000 0.899 180 D CB -0.550 40.220 40.800 -0.050 0.000 1.532 180 D HN -0.022 nan 8.370 nan 0.000 0.355 181 K N 2.025 122.610 120.400 0.309 0.000 2.483 181 K HA 0.242 4.562 4.320 0.000 0.000 0.256 181 K C 0.031 176.751 176.600 0.200 0.000 0.961 181 K CA -0.723 55.734 56.287 0.283 0.000 0.873 181 K CB 1.178 33.849 32.500 0.286 0.000 1.107 181 K HN 0.093 nan 8.250 nan 0.000 0.432 182 L N 7.554 128.841 121.223 0.107 0.000 2.827 182 L HA -0.023 4.317 4.340 0.000 0.000 0.280 182 L C -0.130 176.580 176.870 -0.267 0.000 1.122 182 L CA 0.968 55.552 54.840 -0.426 0.000 1.044 182 L CB -0.669 41.236 42.059 -0.258 0.000 1.402 182 L HN 0.764 nan 8.230 nan 0.000 0.467 183 F N 1.773 121.537 119.950 -0.310 0.000 2.717 183 F HA 0.401 4.928 4.527 0.000 0.000 0.297 183 F C 0.125 175.694 175.800 -0.385 0.000 1.113 183 F CA -0.886 56.956 58.000 -0.264 0.000 1.319 183 F CB 0.082 38.922 39.000 -0.268 0.000 1.097 183 F HN 0.371 nan 8.300 nan 0.000 0.595 184 D N 1.071 121.094 120.400 -0.629 0.000 2.602 184 D HA 0.247 4.888 4.640 0.000 0.000 0.245 184 D C -1.693 174.426 176.300 -0.303 0.000 1.325 184 D CA -0.013 53.778 54.000 -0.349 0.000 0.952 184 D CB 1.475 42.074 40.800 -0.335 0.000 1.317 184 D HN 0.346 nan 8.370 nan 0.000 0.577 185 Q N 4.004 123.716 119.800 -0.145 0.000 2.274 185 Q HA 0.616 4.957 4.340 0.000 0.000 0.268 185 Q C -1.200 174.776 176.000 -0.040 0.000 1.015 185 Q CA -0.649 55.087 55.803 -0.112 0.000 0.775 185 Q CB 1.681 30.348 28.738 -0.118 0.000 1.256 185 Q HN 0.618 nan 8.270 nan 0.000 0.442 186 R N 1.392 121.874 120.500 -0.031 0.000 2.741 186 R HA 0.353 4.693 4.340 0.000 0.000 0.276 186 R C -1.370 174.919 176.300 -0.019 0.000 1.028 186 R CA -1.035 55.056 56.100 -0.014 0.000 0.865 186 R CB 0.831 31.129 30.300 -0.003 0.000 1.268 186 R HN 0.466 nan 8.270 nan 0.000 0.475 187 E N 2.107 122.300 120.200 -0.012 0.000 2.751 187 E HA 0.273 4.623 4.350 0.000 0.000 0.219 187 E C -0.444 176.159 176.600 0.005 0.000 1.060 187 E CA -0.397 55.995 56.400 -0.014 0.000 0.893 187 E CB 0.731 30.420 29.700 -0.018 0.000 1.300 187 E HN 0.245 nan 8.360 nan 0.000 0.433 188 L N 1.362 122.590 121.223 0.009 0.000 2.417 188 L HA 0.369 4.709 4.340 0.000 0.000 0.268 188 L C 0.612 177.577 176.870 0.158 0.000 1.158 188 L CA -0.275 54.595 54.840 0.050 0.000 0.819 188 L CB 0.458 42.487 42.059 -0.051 0.000 1.112 188 L HN 0.293 nan 8.230 nan 0.000 0.458 189 R N 3.073 123.684 120.500 0.185 0.000 2.443 189 R HA 0.382 4.722 4.340 0.000 0.000 0.287 189 R C -1.112 175.343 176.300 0.259 0.000 1.425 189 R CA -0.321 55.890 56.100 0.184 0.000 1.300 189 R CB 0.468 30.822 30.300 0.091 0.000 1.129 189 R HN 0.542 nan 8.270 nan 0.000 0.577 190 F N -0.899 119.058 119.950 0.011 0.000 2.618 190 F HA 0.611 5.138 4.527 0.000 0.000 0.332 190 F C -0.561 175.252 175.800 0.023 0.000 1.061 190 F CA -1.275 56.736 58.000 0.017 0.000 0.974 190 F CB 1.265 40.265 39.000 -0.001 0.000 1.310 190 F HN 0.126 nan 8.300 nan 0.000 0.491 191 E N 1.877 121.991 120.200 -0.143 0.000 2.134 191 E HA 0.264 4.614 4.350 0.000 0.000 0.278 191 E C -0.571 175.839 176.600 -0.317 0.000 0.959 191 E CA -0.985 55.274 56.400 -0.236 0.000 0.783 191 E CB 1.008 30.692 29.700 -0.027 0.000 1.095 191 E HN 0.528 nan 8.360 nan 0.000 0.399 192 I N 4.613 124.928 120.570 -0.425 0.000 2.872 192 I HA -0.033 4.137 4.170 0.000 0.000 0.287 192 I C 1.308 177.379 176.117 -0.076 0.000 1.197 192 I CA 1.624 62.765 61.300 -0.265 0.000 1.390 192 I CB -0.219 37.650 38.000 -0.219 0.000 1.400 192 I HN 0.979 nan 8.210 nan 0.000 0.544 193 G N 5.649 114.460 108.800 0.018 0.000 2.425 193 G HA2 -0.143 3.817 3.960 0.000 0.000 0.177 193 G HA3 -0.143 3.817 3.960 0.000 0.000 0.177 193 G C 0.401 175.322 174.900 0.034 0.000 0.999 193 G CA 0.149 45.257 45.100 0.014 0.000 0.723 193 G HN 0.639 nan 8.290 nan 0.000 0.491 194 E N 0.448 120.710 120.200 0.104 0.000 2.660 194 E HA 0.402 4.752 4.350 0.000 0.000 0.216 194 E C 1.896 178.576 176.600 0.132 0.000 0.986 194 E CA 0.477 56.927 56.400 0.083 0.000 1.037 194 E CB 0.366 30.089 29.700 0.039 0.000 1.041 194 E HN 0.354 nan 8.360 nan 0.000 0.480 195 G N 2.323 111.251 108.800 0.215 0.000 2.469 195 G HA2 -0.394 3.567 3.960 0.000 0.000 0.220 195 G HA3 -0.394 3.567 3.960 0.000 0.000 0.220 195 G C 1.387 176.307 174.900 0.034 0.000 1.136 195 G CA 1.096 46.245 45.100 0.082 0.000 0.759 195 G HN 0.459 nan 8.290 nan 0.000 0.562 196 E N 0.941 121.169 120.200 0.047 0.000 2.130 196 E HA -0.188 4.162 4.350 0.000 0.000 0.196 196 E C 1.700 178.308 176.600 0.014 0.000 0.998 196 E CA 1.244 57.669 56.400 0.042 0.000 0.806 196 E CB -0.204 29.500 29.700 0.007 0.000 0.738 196 E HN 0.453 nan 8.360 nan 0.000 0.459 197 N N 0.049 118.741 118.700 -0.014 0.000 2.461 197 N HA -0.015 4.725 4.740 0.000 0.000 0.188 197 N C 0.552 176.032 175.510 -0.049 0.000 1.134 197 N CA 0.529 53.552 53.050 -0.045 0.000 0.878 197 N CB 0.454 38.893 38.487 -0.080 0.000 0.972 197 N HN 0.286 nan 8.380 nan 0.000 0.456 198 L N 0.558 121.761 121.223 -0.033 0.000 3.289 198 L HA 0.212 4.552 4.340 0.000 0.000 0.291 198 L C -0.437 176.444 176.870 0.018 0.000 1.279 198 L CA -0.213 54.601 54.840 -0.043 0.000 1.025 198 L CB 0.207 42.197 42.059 -0.115 0.000 1.413 198 L HN -0.147 nan 8.230 nan 0.000 0.593 199 D N 1.165 121.603 120.400 0.062 0.000 2.751 199 D HA -0.177 4.463 4.640 0.000 0.000 0.233 199 D C -0.181 176.371 176.300 0.419 0.000 1.149 199 D CA 0.989 55.103 54.000 0.190 0.000 0.682 199 D CB -0.854 40.056 40.800 0.184 0.000 1.068 199 D HN 0.326 nan 8.370 nan 0.000 0.429 200 L N -0.189 121.196 121.223 0.270 0.000 2.322 200 L HA 0.430 4.770 4.340 0.000 0.000 0.281 200 L C -2.078 174.925 176.870 0.222 0.000 1.014 200 L CA -1.875 53.073 54.840 0.181 0.000 0.815 200 L CB 1.693 43.683 42.059 -0.115 0.000 1.247 200 L HN -0.344 nan 8.230 nan 0.000 0.421 201 P HA -0.053 nan 4.420 nan 0.000 0.269 201 P C 0.311 177.683 177.300 0.121 0.000 1.215 201 P CA 0.058 63.127 63.100 -0.051 0.000 0.780 201 P CB 0.545 32.075 31.700 -0.283 0.000 0.898 202 Y N 1.949 122.274 120.300 0.041 0.000 2.081 202 Y HA -0.269 4.281 4.550 0.000 0.000 0.280 202 Y C 2.282 178.187 175.900 0.009 0.000 1.163 202 Y CA 1.544 59.682 58.100 0.064 0.000 1.135 202 Y CB -0.608 37.929 38.460 0.128 0.000 0.970 202 Y HN 0.497 nan 8.280 nan 0.000 0.498 203 G N 0.342 109.209 108.800 0.111 0.000 2.470 203 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 203 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 203 G C 1.412 176.259 174.900 -0.089 0.000 1.121 203 G CA 0.886 45.906 45.100 -0.133 0.000 0.766 203 G HN 0.438 nan 8.290 nan 0.000 0.553 204 L N 0.428 121.612 121.223 -0.066 0.000 2.027 204 L HA 0.071 4.411 4.340 0.000 0.000 0.206 204 L C 2.609 179.439 176.870 -0.067 0.000 1.074 204 L CA 1.954 56.697 54.840 -0.162 0.000 0.745 204 L CB -0.540 41.298 42.059 -0.367 0.000 0.898 204 L HN 0.331 nan 8.230 nan 0.000 0.433 205 E N -0.719 119.504 120.200 0.039 0.000 2.028 205 E HA -0.222 4.128 4.350 0.000 0.000 0.191 205 E C 2.306 178.928 176.600 0.036 0.000 0.988 205 E CA 1.103 57.569 56.400 0.109 0.000 0.799 205 E CB -0.216 29.595 29.700 0.185 0.000 0.755 205 E HN 0.405 nan 8.360 nan 0.000 0.447 206 R N 0.408 120.933 120.500 0.041 0.000 2.134 206 R HA -0.241 4.099 4.340 0.000 0.000 0.248 206 R C 2.393 178.640 176.300 -0.089 0.000 1.143 206 R CA 1.480 57.559 56.100 -0.036 0.000 0.957 206 R CB -0.481 29.736 30.300 -0.138 0.000 0.867 206 R HN 0.157 nan 8.270 nan 0.000 0.441 207 A N 0.908 123.664 122.820 -0.106 0.000 1.940 207 A HA -0.172 4.148 4.320 0.000 0.000 0.219 207 A C 2.133 179.661 177.584 -0.093 0.000 1.176 207 A CA 1.426 53.399 52.037 -0.108 0.000 0.631 207 A CB -0.504 18.431 19.000 -0.107 0.000 0.814 207 A HN 0.261 nan 8.150 nan 0.000 0.446 208 I N -0.812 119.709 120.570 -0.081 0.000 2.315 208 I HA -0.276 3.894 4.170 0.000 0.000 0.248 208 I C 2.384 178.404 176.117 -0.161 0.000 1.117 208 I CA 1.281 62.521 61.300 -0.101 0.000 1.404 208 I CB -0.459 37.503 38.000 -0.064 0.000 1.071 208 I HN 0.400 nan 8.210 nan 0.000 0.419 209 Q N 0.655 120.369 119.800 -0.142 0.000 2.576 209 Q HA -0.124 4.216 4.340 0.000 0.000 0.218 209 Q C 1.381 177.297 176.000 -0.141 0.000 0.983 209 Q CA 0.799 56.506 55.803 -0.160 0.000 0.920 209 Q CB -0.018 28.659 28.738 -0.101 0.000 0.973 209 Q HN 0.509 nan 8.270 nan 0.000 0.528 210 R N -1.260 119.166 120.500 -0.123 0.000 2.476 210 R HA 0.276 4.616 4.340 0.000 0.000 0.276 210 R C 0.167 176.418 176.300 -0.081 0.000 0.941 210 R CA -0.116 55.930 56.100 -0.090 0.000 1.088 210 R CB 0.582 30.836 30.300 -0.076 0.000 1.216 210 R HN 0.165 nan 8.270 nan 0.000 0.533 211 M N 0.501 120.030 119.600 -0.118 0.000 2.494 211 M HA 0.264 4.744 4.480 0.000 0.000 0.300 211 M C -0.184 176.075 176.300 -0.068 0.000 1.189 211 M CA -0.225 55.027 55.300 -0.080 0.000 0.982 211 M CB 1.405 33.962 32.600 -0.072 0.000 1.534 211 M HN -0.090 nan 8.290 nan 0.000 0.488 212 E N 0.702 120.919 120.200 0.028 0.000 2.222 212 E HA 0.282 4.632 4.350 0.000 0.000 0.267 212 E C -0.819 175.903 176.600 0.204 0.000 0.963 212 E CA -0.987 55.485 56.400 0.121 0.000 0.837 212 E CB 1.448 31.218 29.700 0.116 0.000 1.183 212 E HN 0.253 nan 8.360 nan 0.000 0.403 213 K N 0.744 121.329 120.400 0.307 0.000 2.485 213 K HA -0.048 4.272 4.320 0.000 0.000 0.277 213 K C 0.822 177.542 176.600 0.202 0.000 0.990 213 K CA 1.233 57.686 56.287 0.277 0.000 0.994 213 K CB 0.424 33.001 32.500 0.128 0.000 0.906 213 K HN 0.753 nan 8.250 nan 0.000 0.488 214 G N 2.659 111.594 108.800 0.225 0.000 2.238 214 G HA2 -0.375 3.585 3.960 0.000 0.000 0.270 214 G HA3 -0.375 3.585 3.960 0.000 0.000 0.270 214 G C 0.132 175.218 174.900 0.311 0.000 0.977 214 G CA 1.287 46.563 45.100 0.295 0.000 0.639 214 G HN 0.831 nan 8.290 nan 0.000 0.544 215 E N 0.832 121.175 120.200 0.239 0.000 2.338 215 E HA 0.488 4.838 4.350 0.000 0.000 0.272 215 E C 0.168 176.902 176.600 0.223 0.000 1.029 215 E CA -0.684 55.838 56.400 0.204 0.000 0.872 215 E CB 0.376 30.151 29.700 0.125 0.000 1.015 215 E HN 0.604 nan 8.360 nan 0.000 0.417 216 H N 1.892 120.928 119.070 -0.057 0.000 2.544 216 H HA 0.575 5.131 4.556 0.000 0.000 0.342 216 H C -0.465 174.843 175.328 -0.032 0.000 1.185 216 H CA -1.259 54.750 56.048 -0.064 0.000 1.264 216 H CB 1.901 31.571 29.762 -0.153 0.000 1.607 216 H HN 0.571 nan 8.280 nan 0.000 0.550 217 S N 0.127 115.887 115.700 0.100 0.000 2.669 217 S HA 0.339 4.809 4.470 0.000 0.000 0.266 217 S C -1.455 173.136 174.600 -0.016 0.000 1.149 217 S CA -0.736 57.476 58.200 0.020 0.000 0.842 217 S CB 1.672 64.867 63.200 -0.007 0.000 1.160 217 S HN 0.515 nan 8.310 nan 0.000 0.487 218 I N 1.622 122.132 120.570 -0.099 0.000 2.571 218 I HA 0.555 4.725 4.170 0.000 0.000 0.289 218 I C -1.602 174.303 176.117 -0.353 0.000 1.115 218 I CA -0.539 60.650 61.300 -0.186 0.000 1.045 218 I CB 1.449 39.318 38.000 -0.218 0.000 1.238 218 I HN 0.401 nan 8.210 nan 0.000 0.424 219 V N 7.611 127.374 119.914 -0.251 0.000 2.483 219 V HA 0.394 4.514 4.120 0.000 0.000 0.295 219 V C -0.945 175.042 176.094 -0.178 0.000 1.035 219 V CA -0.403 61.768 62.300 -0.214 0.000 0.896 219 V CB 1.586 33.381 31.823 -0.047 0.000 0.986 219 V HN 0.474 nan 8.190 nan 0.000 0.447 220 Y N 4.910 125.252 120.300 0.070 0.000 2.334 220 Y HA 0.600 5.150 4.550 0.000 0.000 0.336 220 Y C -0.064 175.884 175.900 0.078 0.000 0.960 220 Y CA -0.818 57.323 58.100 0.069 0.000 1.164 220 Y CB 1.543 40.027 38.460 0.040 0.000 1.155 220 Y HN 0.399 nan 8.280 nan 0.000 0.478 221 L N 5.245 126.629 121.223 0.268 0.000 2.298 221 L HA 0.420 4.760 4.340 0.000 0.000 0.284 221 L C -0.313 176.671 176.870 0.191 0.000 1.013 221 L CA -0.858 54.108 54.840 0.211 0.000 0.824 221 L CB 1.241 43.417 42.059 0.195 0.000 1.221 221 L HN 0.553 nan 8.230 nan 0.000 0.418 222 K N 3.734 124.255 120.400 0.202 0.000 2.355 222 K HA 0.112 4.432 4.320 0.000 0.000 0.270 222 K C -1.563 175.095 176.600 0.098 0.000 1.003 222 K CA -1.438 54.928 56.287 0.131 0.000 0.957 222 K CB 0.695 33.264 32.500 0.115 0.000 0.939 222 K HN 0.221 nan 8.250 nan 0.000 0.482 223 P HA -0.324 nan 4.420 nan 0.000 0.220 223 P C 1.148 178.456 177.300 0.015 0.000 1.155 223 P CA 1.831 64.966 63.100 0.058 0.000 0.880 223 P CB 0.083 31.813 31.700 0.051 0.000 0.790 224 S N -3.167 112.479 115.700 -0.089 0.000 2.507 224 S HA -0.147 4.323 4.470 0.000 0.000 0.235 224 S C 1.501 175.945 174.600 -0.261 0.000 0.988 224 S CA 0.919 58.991 58.200 -0.213 0.000 0.944 224 S CB -1.353 61.617 63.200 -0.382 0.000 0.762 224 S HN 0.295 nan 8.310 nan 0.000 0.526 225 Y N 0.325 120.629 120.300 0.007 0.000 2.453 225 Y HA 0.572 5.122 4.550 0.000 0.000 0.247 225 Y C 1.979 177.869 175.900 -0.017 0.000 1.124 225 Y CA -0.318 57.765 58.100 -0.028 0.000 1.243 225 Y CB 0.255 38.667 38.460 -0.080 0.000 1.213 225 Y HN 0.419 nan 8.280 nan 0.000 0.523 226 A N 0.212 123.093 122.820 0.101 0.000 3.975 226 A HA 0.230 4.550 4.320 0.000 0.000 0.169 226 A C 0.398 177.892 177.584 -0.150 0.000 1.707 226 A CA 0.087 52.068 52.037 -0.094 0.000 1.474 226 A CB -0.733 18.248 19.000 -0.031 0.000 1.327 226 A HN 0.266 nan 8.150 nan 0.000 0.500 227 F N 0.821 120.874 119.950 0.171 0.000 2.660 227 F HA 0.358 4.885 4.527 0.000 0.000 0.297 227 F C 1.823 177.674 175.800 0.085 0.000 1.132 227 F CA 0.220 58.294 58.000 0.124 0.000 1.372 227 F CB -0.446 38.610 39.000 0.093 0.000 1.003 227 F HN 0.748 nan 8.300 nan 0.000 0.524 228 G N 1.307 110.224 108.800 0.196 0.000 2.629 228 G HA2 -0.415 3.545 3.960 0.000 0.000 0.335 228 G HA3 -0.415 3.545 3.960 0.000 0.000 0.335 228 G C 0.785 175.749 174.900 0.106 0.000 1.347 228 G CA 0.506 45.679 45.100 0.122 0.000 0.979 228 G HN 0.546 nan 8.290 nan 0.000 0.534 229 S N -0.305 115.440 115.700 0.075 0.000 3.324 229 S HA 0.528 4.998 4.470 0.000 0.000 0.229 229 S C 0.621 175.250 174.600 0.049 0.000 1.417 229 S CA 0.405 58.636 58.200 0.053 0.000 1.211 229 S CB 0.661 63.882 63.200 0.035 0.000 1.157 229 S HN 1.376 nan 8.310 nan 0.000 0.491 230 V N -0.649 119.301 119.914 0.060 0.000 3.093 230 V HA 0.370 4.490 4.120 0.000 0.000 0.251 230 V C 1.317 177.419 176.094 0.014 0.000 1.719 230 V CA 0.253 62.571 62.300 0.030 0.000 1.026 230 V CB -0.316 31.527 31.823 0.033 0.000 0.926 230 V HN 0.946 nan 8.190 nan 0.000 0.396 231 G N 1.615 110.457 108.800 0.071 0.000 2.645 231 G HA2 -0.209 3.751 3.960 0.000 0.000 0.246 231 G HA3 -0.209 3.751 3.960 0.000 0.000 0.246 231 G C -0.288 174.558 174.900 -0.090 0.000 1.322 231 G CA 0.535 45.665 45.100 0.050 0.000 0.898 231 G HN 0.497 nan 8.290 nan 0.000 0.573 232 K N 0.131 120.392 120.400 -0.230 0.000 2.992 232 K HA 0.344 4.664 4.320 0.000 0.000 0.178 232 K C 0.982 177.355 176.600 -0.379 0.000 1.122 232 K CA 0.694 56.694 56.287 -0.479 0.000 0.926 232 K CB 0.353 32.278 32.500 -0.959 0.000 1.121 232 K HN 0.659 nan 8.250 nan 0.000 0.610 233 E N 1.891 121.921 120.200 -0.283 0.000 2.217 233 E HA -0.395 3.955 4.350 0.000 0.000 0.219 233 E C 1.098 177.523 176.600 -0.292 0.000 1.070 233 E CA 1.874 58.132 56.400 -0.236 0.000 0.889 233 E CB 0.207 29.793 29.700 -0.190 0.000 0.768 233 E HN 0.476 nan 8.360 nan 0.000 0.465 234 K N -1.059 119.079 120.400 -0.438 0.000 2.286 234 K HA -0.172 4.149 4.320 0.000 0.000 0.203 234 K C 0.853 177.093 176.600 -0.600 0.000 1.045 234 K CA 1.556 57.496 56.287 -0.578 0.000 0.935 234 K CB -0.071 31.925 32.500 -0.840 0.000 0.737 234 K HN 0.171 nan 8.250 nan 0.000 0.460 235 F N -0.127 119.648 119.950 -0.292 0.000 2.746 235 F HA 0.231 4.758 4.527 0.000 0.000 0.320 235 F C -0.362 175.224 175.800 -0.356 0.000 1.097 235 F CA -0.574 57.217 58.000 -0.349 0.000 1.195 235 F CB 0.297 38.902 39.000 -0.659 0.000 1.056 235 F HN -0.085 nan 8.300 nan 0.000 0.562 236 Q N 1.002 120.703 119.800 -0.166 0.000 2.453 236 Q HA -0.183 4.157 4.340 0.000 0.000 0.330 236 Q C -0.696 175.133 176.000 -0.285 0.000 1.417 236 Q CA 0.545 56.238 55.803 -0.183 0.000 0.902 236 Q CB -1.582 27.083 28.738 -0.122 0.000 1.154 236 Q HN 0.431 nan 8.270 nan 0.000 0.395 237 I N 1.384 121.777 120.570 -0.295 0.000 2.460 237 I HA 0.488 4.658 4.170 0.000 0.000 0.298 237 I C -1.727 174.281 176.117 -0.183 0.000 0.989 237 I CA -2.354 58.730 61.300 -0.360 0.000 1.173 237 I CB 1.483 39.346 38.000 -0.229 0.000 1.338 237 I HN 0.028 nan 8.210 nan 0.000 0.456 238 P HA 0.388 nan 4.420 nan 0.000 0.280 238 P C -2.773 174.543 177.300 0.027 0.000 1.272 238 P CA -2.196 60.885 63.100 -0.032 0.000 0.819 238 P CB 0.297 32.001 31.700 0.007 0.000 1.122 239 P HA 0.029 nan 4.420 nan 0.000 0.268 239 P C 0.090 177.430 177.300 0.066 0.000 1.205 239 P CA 0.616 63.746 63.100 0.050 0.000 0.771 239 P CB -0.000 31.719 31.700 0.032 0.000 0.858 240 N N 1.381 120.126 118.700 0.076 0.000 2.471 240 N HA -0.139 4.601 4.740 0.000 0.000 0.286 240 N C -1.687 173.888 175.510 0.108 0.000 1.327 240 N CA 0.956 54.049 53.050 0.073 0.000 0.657 240 N CB -1.117 37.401 38.487 0.051 0.000 0.901 240 N HN 0.511 nan 8.380 nan 0.000 0.531 241 A N 3.478 126.381 122.820 0.137 0.000 2.480 241 A HA 0.512 4.832 4.320 0.000 0.000 0.289 241 A C -0.210 177.489 177.584 0.192 0.000 1.044 241 A CA -0.737 51.424 52.037 0.208 0.000 0.761 241 A CB 0.929 20.103 19.000 0.290 0.000 1.289 241 A HN 0.464 nan 8.150 nan 0.000 0.401 242 E N 1.077 121.371 120.200 0.157 0.000 2.392 242 E HA 0.585 4.935 4.350 0.000 0.000 0.256 242 E C -0.730 175.974 176.600 0.175 0.000 1.145 242 E CA -0.096 56.380 56.400 0.128 0.000 0.929 242 E CB 0.918 30.655 29.700 0.061 0.000 0.998 242 E HN 0.560 nan 8.360 nan 0.000 0.442 243 L N 0.713 122.038 121.223 0.170 0.000 2.415 243 L HA 0.450 4.790 4.340 0.000 0.000 0.256 243 L C -0.697 176.286 176.870 0.188 0.000 1.010 243 L CA -0.885 54.062 54.840 0.179 0.000 0.826 243 L CB 2.287 44.445 42.059 0.165 0.000 1.405 243 L HN 0.375 nan 8.230 nan 0.000 0.410 244 K N 1.154 121.616 120.400 0.103 0.000 2.345 244 K HA 0.559 4.879 4.320 0.000 0.000 0.255 244 K C -2.094 174.477 176.600 -0.047 0.000 0.934 244 K CA -0.432 55.968 56.287 0.189 0.000 0.801 244 K CB 1.494 34.132 32.500 0.230 0.000 1.137 244 K HN 0.480 nan 8.250 nan 0.000 0.424 245 Y N 1.027 121.381 120.300 0.089 0.000 2.386 245 Y HA 0.290 4.840 4.550 0.000 0.000 0.334 245 Y C -0.326 175.569 175.900 -0.008 0.000 1.002 245 Y CA -0.533 57.574 58.100 0.011 0.000 1.068 245 Y CB 2.274 40.711 38.460 -0.039 0.000 1.203 245 Y HN 0.735 nan 8.280 nan 0.000 0.443 246 E N 5.628 125.959 120.200 0.218 0.000 2.063 246 E HA 0.602 4.952 4.350 0.000 0.000 0.265 246 E C -1.424 175.243 176.600 0.111 0.000 0.919 246 E CA -0.532 55.950 56.400 0.136 0.000 0.756 246 E CB 0.761 nan 29.700 nan 0.000 1.120 246 E HN 0.632 nan 8.360 nan 0.000 0.414 247 L N 1.431 122.694 121.223 0.066 0.000 2.325 247 L HA 0.525 4.865 4.340 0.000 0.000 0.278 247 L C 0.119 177.005 176.870 0.027 0.000 1.023 247 L CA -1.021 53.840 54.840 0.036 0.000 0.811 247 L CB 2.119 44.177 42.059 -0.001 0.000 1.249 247 L HN 0.789 nan 8.230 nan 0.000 0.431 248 H N 3.612 122.585 119.070 -0.161 0.000 2.762 248 H HA 0.264 4.820 4.556 0.000 0.000 0.310 248 H C -1.058 174.168 175.328 -0.171 0.000 1.004 248 H CA -1.027 54.814 56.048 -0.345 0.000 1.267 248 H CB 1.725 31.119 29.762 -0.614 0.000 1.437 248 H HN 0.396 nan 8.280 nan 0.000 0.498 249 L N 6.736 128.046 121.223 0.145 0.000 2.387 249 L HA 0.164 4.504 4.340 0.000 0.000 0.267 249 L C 0.832 177.759 176.870 0.094 0.000 1.197 249 L CA 0.184 55.070 54.840 0.076 0.000 1.070 249 L CB -0.299 41.804 42.059 0.073 0.000 1.349 249 L HN 0.682 nan 8.230 nan 0.000 0.422 250 K N 1.054 121.354 120.400 -0.167 0.000 1.971 250 K HA -0.082 4.238 4.320 0.000 0.000 0.221 250 K C 0.623 177.243 176.600 0.034 0.000 1.050 250 K CA 1.872 58.063 56.287 -0.160 0.000 0.967 250 K CB -0.186 32.142 32.500 -0.286 0.000 0.733 250 K HN 0.745 nan 8.250 nan 0.000 0.445 251 S N -0.831 114.892 115.700 0.039 0.000 2.661 251 S HA 0.701 5.171 4.470 0.000 0.000 0.285 251 S C -0.817 173.877 174.600 0.158 0.000 1.138 251 S CA -1.088 57.140 58.200 0.046 0.000 0.855 251 S CB 1.795 64.975 63.200 -0.033 0.000 1.136 251 S HN 0.343 nan 8.310 nan 0.000 0.484 252 F N -1.962 117.953 119.950 -0.059 0.000 2.842 252 F HA 0.732 5.259 4.527 0.000 0.000 0.319 252 F C -2.262 173.494 175.800 -0.073 0.000 1.159 252 F CA -0.859 57.096 58.000 -0.074 0.000 0.902 252 F CB 1.028 39.979 39.000 -0.082 0.000 1.311 252 F HN 0.747 nan 8.300 nan 0.000 0.453 253 E N 1.581 121.813 120.200 0.053 0.000 2.334 253 E HA 0.258 4.608 4.350 0.000 0.000 0.280 253 E C -1.543 175.127 176.600 0.118 0.000 0.899 253 E CA -0.954 55.397 56.400 -0.081 0.000 0.813 253 E CB 2.001 31.635 29.700 -0.110 0.000 1.318 253 E HN 0.782 nan 8.360 nan 0.000 0.399 254 K N 1.163 121.670 120.400 0.178 0.000 2.505 254 K HA 0.197 4.517 4.320 0.000 0.000 0.272 254 K C 0.031 176.661 176.600 0.050 0.000 0.963 254 K CA 0.784 57.156 56.287 0.142 0.000 0.932 254 K CB 0.333 32.901 32.500 0.113 0.000 0.924 254 K HN 0.648 nan 8.250 nan 0.000 0.520 255 A N 2.421 125.268 122.820 0.044 0.000 2.318 255 A HA 0.269 4.589 4.320 0.000 0.000 0.324 255 A C -0.641 176.951 177.584 0.013 0.000 1.170 255 A CA -0.918 51.145 52.037 0.045 0.000 0.810 255 A CB 0.733 19.788 19.000 0.092 0.000 1.198 255 A HN 0.448 nan 8.150 nan 0.000 0.484 256 K N 1.819 122.184 120.400 -0.058 0.000 2.542 256 K HA 0.041 4.361 4.320 0.000 0.000 0.276 256 K C -0.074 176.462 176.600 -0.105 0.000 0.963 256 K CA 0.759 56.931 56.287 -0.193 0.000 0.975 256 K CB 0.296 32.595 32.500 -0.335 0.000 0.901 256 K HN 0.771 nan 8.250 nan 0.000 0.506 257 E N 0.652 120.686 120.200 -0.277 0.000 2.222 257 E HA 0.149 4.499 4.350 0.000 0.000 0.267 257 E C 0.537 176.994 176.600 -0.237 0.000 0.884 257 E CA -0.540 55.788 56.400 -0.121 0.000 0.764 257 E CB 1.634 31.282 29.700 -0.087 0.000 1.169 257 E HN 0.383 nan 8.360 nan 0.000 0.413 258 S N 2.275 118.016 115.700 0.067 0.000 2.502 258 S HA -0.254 4.216 4.470 0.000 0.000 0.288 258 S C 1.554 176.151 174.600 -0.006 0.000 1.186 258 S CA 2.553 60.798 58.200 0.075 0.000 1.182 258 S CB -0.429 62.915 63.200 0.239 0.000 1.135 258 S HN 0.825 nan 8.310 nan 0.000 0.442 259 W N 1.540 122.852 121.300 0.020 0.000 2.379 259 W HA -0.038 4.622 4.660 0.000 0.000 0.307 259 W C 1.652 178.160 176.519 -0.019 0.000 1.200 259 W CA 1.166 58.512 57.345 0.000 0.000 1.297 259 W CB -1.310 28.154 29.460 0.006 0.000 1.140 259 W HN 0.375 nan 8.180 nan 0.000 0.507 260 E N 0.827 120.268 120.200 -1.264 0.000 2.253 260 E HA -0.199 4.151 4.350 0.000 0.000 0.202 260 E C 0.911 177.245 176.600 -0.444 0.000 1.014 260 E CA 1.384 57.125 56.400 -1.099 0.000 0.823 260 E CB -0.311 28.707 29.700 -1.135 0.000 0.736 260 E HN 0.382 nan 8.360 nan 0.000 0.478 261 M N 1.044 120.437 119.600 -0.345 0.000 2.528 261 M HA 0.231 4.711 4.480 0.000 0.000 0.318 261 M C -0.074 176.158 176.300 -0.112 0.000 1.195 261 M CA -1.019 54.138 55.300 -0.237 0.000 1.000 261 M CB 1.363 33.765 32.600 -0.329 0.000 1.615 261 M HN -0.133 nan 8.290 nan 0.000 0.469 262 N N -0.634 118.023 118.700 -0.072 0.000 2.518 262 N HA 0.410 5.150 4.740 0.000 0.000 0.284 262 N C 0.011 175.545 175.510 0.040 0.000 1.230 262 N CA -0.822 52.227 53.050 -0.003 0.000 0.941 262 N CB 0.669 39.159 38.487 0.004 0.000 1.219 262 N HN 0.573 nan 8.380 nan 0.000 0.560 263 S N -0.136 115.640 115.700 0.127 0.000 2.393 263 S HA -0.294 4.176 4.470 0.000 0.000 0.235 263 S C 1.281 175.961 174.600 0.134 0.000 1.061 263 S CA 1.861 60.242 58.200 0.303 0.000 1.129 263 S CB -0.682 62.737 63.200 0.364 0.000 1.011 263 S HN 0.694 nan 8.310 nan 0.000 0.436 264 E N 0.671 120.896 120.200 0.041 0.000 2.033 264 E HA -0.224 4.126 4.350 0.000 0.000 0.199 264 E C 2.315 178.882 176.600 -0.055 0.000 1.011 264 E CA 1.348 57.734 56.400 -0.024 0.000 0.815 264 E CB -0.247 29.437 29.700 -0.026 0.000 0.755 264 E HN 0.549 nan 8.360 nan 0.000 0.451 265 E N 0.761 120.917 120.200 -0.072 0.000 2.070 265 E HA -0.243 4.107 4.350 0.000 0.000 0.197 265 E C 2.026 178.518 176.600 -0.180 0.000 1.004 265 E CA 1.329 57.650 56.400 -0.132 0.000 0.805 265 E CB 0.059 29.660 29.700 -0.165 0.000 0.744 265 E HN 0.126 nan 8.360 nan 0.000 0.451 266 K N 0.217 120.528 120.400 -0.148 0.000 2.020 266 K HA -0.176 4.144 4.320 0.000 0.000 0.212 266 K C 2.210 178.769 176.600 -0.067 0.000 1.050 266 K CA 1.344 57.538 56.287 -0.156 0.000 0.929 266 K CB -0.227 32.297 32.500 0.040 0.000 0.714 266 K HN 0.172 nan 8.250 nan 0.000 0.443 267 L N 0.745 121.941 121.223 -0.045 0.000 2.131 267 L HA -0.173 4.167 4.340 0.000 0.000 0.210 267 L C 2.470 179.312 176.870 -0.047 0.000 1.092 267 L CA 1.175 55.980 54.840 -0.059 0.000 0.759 267 L CB -0.414 41.560 42.059 -0.142 0.000 0.903 267 L HN 0.305 nan 8.230 nan 0.000 0.435 268 E N -0.119 120.037 120.200 -0.073 0.000 2.016 268 E HA -0.242 4.108 4.350 0.000 0.000 0.190 268 E C 2.201 178.766 176.600 -0.059 0.000 0.985 268 E CA 0.942 57.303 56.400 -0.066 0.000 0.802 268 E CB 0.088 29.739 29.700 -0.082 0.000 0.762 268 E HN 0.257 nan 8.360 nan 0.000 0.448 269 Q N 0.537 120.258 119.800 -0.130 0.000 2.135 269 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 269 Q C 2.077 178.135 176.000 0.097 0.000 0.981 269 Q CA 1.690 57.393 55.803 -0.166 0.000 0.856 269 Q CB -0.220 28.176 28.738 -0.570 0.000 0.902 269 Q HN 0.047 nan 8.270 nan 0.000 0.425 270 S N -1.015 114.776 115.700 0.152 0.000 2.368 270 S HA -0.098 4.372 4.470 0.000 0.000 0.224 270 S C 1.874 176.577 174.600 0.171 0.000 1.029 270 S CA 1.443 59.846 58.200 0.339 0.000 0.988 270 S CB -0.416 62.954 63.200 0.283 0.000 0.838 270 S HN 0.482 nan 8.310 nan 0.000 0.462 271 T N 2.595 117.198 114.554 0.081 0.000 2.833 271 T HA 0.047 4.397 4.350 0.000 0.000 0.269 271 T C 1.691 176.409 174.700 0.030 0.000 1.054 271 T CA 0.906 63.031 62.100 0.042 0.000 1.135 271 T CB -0.364 68.509 68.868 0.008 0.000 0.869 271 T HN 0.299 nan 8.240 nan 0.000 0.466 272 I N 0.581 121.170 120.570 0.032 0.000 2.163 272 I HA -0.144 4.026 4.170 0.000 0.000 0.240 272 I C 2.473 178.589 176.117 -0.000 0.000 1.081 272 I CA 0.947 62.252 61.300 0.009 0.000 1.353 272 I CB -0.482 37.522 38.000 0.007 0.000 1.054 272 I HN 0.063 nan 8.210 nan 0.000 0.407 273 V N 1.129 121.074 119.914 0.051 0.000 2.332 273 V HA -0.333 3.787 4.120 0.000 0.000 0.248 273 V C 2.545 178.570 176.094 -0.115 0.000 1.055 273 V CA 2.002 64.293 62.300 -0.014 0.000 1.038 273 V CB -0.753 31.101 31.823 0.051 0.000 0.651 273 V HN 0.438 nan 8.190 nan 0.000 0.450 274 K N 0.253 120.632 120.400 -0.034 0.000 2.113 274 K HA -0.278 4.042 4.320 0.000 0.000 0.208 274 K C 2.215 178.771 176.600 -0.072 0.000 1.047 274 K CA 2.197 58.477 56.287 -0.013 0.000 0.928 274 K CB -0.178 32.371 32.500 0.082 0.000 0.716 274 K HN 0.626 nan 8.250 nan 0.000 0.446 275 E N 1.548 121.708 120.200 -0.066 0.000 2.017 275 E HA -0.211 4.139 4.350 0.000 0.000 0.193 275 E C 1.957 178.458 176.600 -0.165 0.000 0.997 275 E CA 1.591 57.945 56.400 -0.078 0.000 0.804 275 E CB -0.589 nan 29.700 nan 0.000 0.757 275 E HN 0.521 nan 8.360 nan 0.000 0.448 276 R N -0.322 120.039 120.500 -0.232 0.000 2.113 276 R HA -0.120 4.220 4.340 0.000 0.000 0.244 276 R C 2.825 178.839 176.300 -0.476 0.000 1.142 276 R CA 1.402 57.263 56.100 -0.398 0.000 0.953 276 R CB -0.901 29.163 30.300 -0.394 0.000 0.860 276 R HN 0.480 nan 8.270 nan 0.000 0.438 277 G N 0.344 108.853 108.800 -0.486 0.000 2.529 277 G HA2 -0.320 3.641 3.960 0.000 0.000 0.219 277 G HA3 -0.320 3.641 3.960 0.000 0.000 0.219 277 G C 1.350 176.113 174.900 -0.228 0.000 1.177 277 G CA 1.612 46.302 45.100 -0.683 0.000 0.773 277 G HN 0.318 nan 8.290 nan 0.000 0.573 278 T N 0.764 115.281 114.554 -0.062 0.000 2.803 278 T HA -0.093 4.257 4.350 0.000 0.000 0.269 278 T C 2.473 177.268 174.700 0.158 0.000 1.052 278 T CA 1.145 63.360 62.100 0.192 0.000 1.136 278 T CB -0.189 68.769 68.868 0.150 0.000 0.864 278 T HN 0.095 nan 8.240 nan 0.000 0.467 279 V N 0.237 120.144 119.914 -0.011 0.000 2.244 279 V HA -0.164 3.956 4.120 0.000 0.000 0.244 279 V C 2.020 178.144 176.094 0.050 0.000 1.042 279 V CA 1.475 63.751 62.300 -0.039 0.000 1.006 279 V CB -0.869 30.842 31.823 -0.187 0.000 0.641 279 V HN 0.566 nan 8.190 nan 0.000 0.446 280 Y N -1.332 118.971 120.300 0.005 0.000 2.241 280 Y HA -0.319 4.231 4.550 0.000 0.000 0.286 280 Y C 2.389 178.291 175.900 0.003 0.000 1.166 280 Y CA 1.708 59.797 58.100 -0.017 0.000 1.203 280 Y CB -0.299 38.146 38.460 -0.024 0.000 0.977 280 Y HN 0.270 nan 8.280 nan 0.000 0.529 281 F N 1.291 121.323 119.950 0.136 0.000 2.031 281 F HA -0.215 4.312 4.527 0.000 0.000 0.295 281 F C 2.127 177.943 175.800 0.028 0.000 1.133 281 F CA 1.741 59.813 58.000 0.120 0.000 1.188 281 F CB -0.476 38.660 39.000 0.227 0.000 0.974 281 F HN -0.209 nan 8.300 nan 0.000 0.473 282 K N -0.056 120.342 120.400 -0.003 0.000 2.152 282 K HA -0.246 4.074 4.320 0.000 0.000 0.206 282 K C 1.949 178.453 176.600 -0.159 0.000 1.048 282 K CA 1.635 57.851 56.287 -0.118 0.000 0.933 282 K CB -0.401 32.116 32.500 0.027 0.000 0.721 282 K HN 0.428 nan 8.250 nan 0.000 0.447 283 E N 0.144 120.288 120.200 -0.094 0.000 2.409 283 E HA -0.143 4.207 4.350 0.000 0.000 0.198 283 E C 0.930 177.404 176.600 -0.211 0.000 1.024 283 E CA 0.828 57.175 56.400 -0.090 0.000 0.861 283 E CB 0.003 29.712 29.700 0.016 0.000 0.788 283 E HN 0.403 nan 8.360 nan 0.000 0.521 284 G N 1.079 109.634 108.800 -0.407 0.000 2.176 284 G HA2 -0.319 3.641 3.960 0.000 0.000 0.253 284 G HA3 -0.319 3.641 3.960 0.000 0.000 0.253 284 G C 0.248 174.644 174.900 -0.841 0.000 0.979 284 G CA 0.354 45.011 45.100 -0.738 0.000 0.641 284 G HN 0.287 nan 8.290 nan 0.000 0.530 285 K N 1.017 121.142 120.400 -0.459 0.000 2.751 285 K HA 0.429 4.749 4.320 0.000 0.000 0.252 285 K C 1.295 177.779 176.600 -0.193 0.000 1.277 285 K CA -0.512 55.584 56.287 -0.318 0.000 1.226 285 K CB -0.370 31.961 32.500 -0.281 0.000 1.658 285 K HN 0.538 nan 8.250 nan 0.000 0.303 286 Y N 0.922 121.227 120.300 0.007 0.000 2.062 286 Y HA -0.420 4.130 4.550 0.000 0.000 0.273 286 Y C 2.061 177.983 175.900 0.037 0.000 1.206 286 Y CA 1.276 59.425 58.100 0.081 0.000 1.125 286 Y CB -0.188 38.301 38.460 0.048 0.000 0.951 286 Y HN 0.273 nan 8.280 nan 0.000 0.501 287 K N -0.039 120.434 120.400 0.122 0.000 2.103 287 K HA -0.245 4.075 4.320 0.000 0.000 0.207 287 K C 2.024 178.614 176.600 -0.016 0.000 1.048 287 K CA 1.802 58.114 56.287 0.040 0.000 0.930 287 K CB -0.259 32.243 32.500 0.003 0.000 0.716 287 K HN 0.441 nan 8.250 nan 0.000 0.444 288 Q N -0.402 119.332 119.800 -0.111 0.000 2.369 288 Q HA -0.034 4.306 4.340 0.000 0.000 0.206 288 Q C 1.843 177.813 176.000 -0.050 0.000 0.963 288 Q CA 0.979 56.634 55.803 -0.247 0.000 0.894 288 Q CB 0.149 28.454 28.738 -0.721 0.000 0.965 288 Q HN 0.322 nan 8.270 nan 0.000 0.475 289 A N 0.363 123.249 122.820 0.110 0.000 1.898 289 A HA -0.083 4.237 4.320 0.000 0.000 0.214 289 A C 1.938 179.627 177.584 0.175 0.000 1.183 289 A CA 0.620 52.786 52.037 0.216 0.000 0.622 289 A CB -0.504 18.747 19.000 0.420 0.000 0.824 289 A HN 0.293 nan 8.150 nan 0.000 0.444 290 L N -0.726 120.591 121.223 0.157 0.000 2.051 290 L HA -0.266 4.074 4.340 0.000 0.000 0.214 290 L C 2.606 179.509 176.870 0.055 0.000 1.076 290 L CA 1.456 56.347 54.840 0.084 0.000 0.758 290 L CB -0.610 41.439 42.059 -0.016 0.000 0.890 290 L HN 0.381 nan 8.230 nan 0.000 0.433 291 L N -1.029 120.205 121.223 0.018 0.000 2.012 291 L HA -0.256 4.084 4.340 0.000 0.000 0.210 291 L C 2.888 179.720 176.870 -0.062 0.000 1.073 291 L CA 1.342 56.169 54.840 -0.022 0.000 0.748 291 L CB -0.350 41.696 42.059 -0.022 0.000 0.891 291 L HN 0.318 nan 8.230 nan 0.000 0.431 292 Q N -0.952 118.805 119.800 -0.072 0.000 1.990 292 Q HA -0.206 4.134 4.340 0.000 0.000 0.200 292 Q C 2.203 178.078 176.000 -0.209 0.000 0.980 292 Q CA 1.950 57.645 55.803 -0.180 0.000 0.832 292 Q CB -0.829 27.744 28.738 -0.276 0.000 0.897 292 Q HN 0.539 nan 8.270 nan 0.000 0.427 293 Y N 1.366 121.618 120.300 -0.080 0.000 2.181 293 Y HA -0.257 4.293 4.550 0.000 0.000 0.284 293 Y C 2.418 178.220 175.900 -0.162 0.000 1.179 293 Y CA 1.184 59.214 58.100 -0.117 0.000 1.179 293 Y CB -0.103 38.289 38.460 -0.114 0.000 0.973 293 Y HN 0.135 nan 8.280 nan 0.000 0.519 294 K N 0.490 120.886 120.400 -0.006 0.000 2.097 294 K HA -0.184 4.136 4.320 0.000 0.000 0.206 294 K C 1.854 178.322 176.600 -0.220 0.000 1.049 294 K CA 1.493 57.731 56.287 -0.082 0.000 0.933 294 K CB -0.196 32.270 32.500 -0.056 0.000 0.717 294 K HN 0.379 nan 8.250 nan 0.000 0.442 295 K N 0.785 120.958 120.400 -0.378 0.000 2.103 295 K HA -0.148 4.172 4.320 0.000 0.000 0.207 295 K C 2.110 178.229 176.600 -0.803 0.000 1.048 295 K CA 1.345 57.137 56.287 -0.824 0.000 0.930 295 K CB -0.295 31.487 32.500 -1.196 0.000 0.716 295 K HN 0.125 nan 8.250 nan 0.000 0.444 296 I N 0.873 121.221 120.570 -0.369 0.000 2.099 296 I HA -0.318 3.852 4.170 0.000 0.000 0.239 296 I C 2.297 178.411 176.117 -0.005 0.000 1.066 296 I CA 1.337 62.607 61.300 -0.049 0.000 1.324 296 I CB -0.457 37.553 38.000 0.017 0.000 1.037 296 I HN -0.065 nan 8.210 nan 0.000 0.401 297 V N -0.085 119.778 119.914 -0.084 0.000 2.332 297 V HA -0.310 3.810 4.120 0.000 0.000 0.248 297 V C 2.572 178.682 176.094 0.027 0.000 1.055 297 V CA 2.258 64.528 62.300 -0.050 0.000 1.038 297 V CB -0.744 31.020 31.823 -0.099 0.000 0.651 297 V HN 0.498 nan 8.190 nan 0.000 0.450 298 S N -1.363 114.312 115.700 -0.042 0.000 2.383 298 S HA -0.175 4.295 4.470 0.000 0.000 0.227 298 S C 1.722 176.421 174.600 0.164 0.000 1.026 298 S CA 1.314 59.521 58.200 0.012 0.000 0.981 298 S CB -0.304 62.829 63.200 -0.112 0.000 0.818 298 S HN 0.659 nan 8.310 nan 0.000 0.472 299 W N 0.956 122.299 121.300 0.072 0.000 2.408 299 W HA 0.225 4.885 4.660 0.000 0.000 0.311 299 W C 1.091 177.675 176.519 0.108 0.000 1.190 299 W CA 0.077 57.469 57.345 0.078 0.000 1.321 299 W CB -1.160 28.335 29.460 0.059 0.000 1.143 299 W HN 0.271 nan 8.180 nan 0.000 0.501 300 L N 1.339 122.785 121.223 0.373 0.000 2.777 300 L HA 0.045 4.385 4.340 0.000 0.000 0.244 300 L C 1.485 178.477 176.870 0.203 0.000 1.235 300 L CA 0.481 55.504 54.840 0.306 0.000 1.062 300 L CB -1.870 40.366 42.059 0.295 0.000 1.340 300 L HN 0.114 nan 8.230 nan 0.000 0.439 301 E N -0.805 119.510 120.200 0.191 0.000 2.066 301 E HA -0.089 4.261 4.350 0.000 0.000 0.207 301 E C 1.296 177.923 176.600 0.046 0.000 0.937 301 E CA 0.430 56.908 56.400 0.129 0.000 0.906 301 E CB -0.040 29.787 29.700 0.211 0.000 0.986 301 E HN 0.288 nan 8.360 nan 0.000 0.490 302 Y N 0.912 121.237 120.300 0.042 0.000 2.509 302 Y HA 0.003 4.553 4.550 0.000 0.000 0.293 302 Y C 0.595 176.464 175.900 -0.052 0.000 1.133 302 Y CA 0.746 58.850 58.100 0.007 0.000 1.283 302 Y CB 0.088 38.565 38.460 0.027 0.000 1.001 302 Y HN 0.156 nan 8.280 nan 0.000 0.555 303 E N 0.784 121.016 120.200 0.054 0.000 1.939 303 E HA -0.007 4.343 4.350 0.000 0.000 0.259 303 E C 0.824 177.156 176.600 -0.446 0.000 1.259 303 E CA 0.343 56.650 56.400 -0.154 0.000 0.971 303 E CB 0.014 29.636 29.700 -0.130 0.000 1.055 303 E HN 0.252 nan 8.360 nan 0.000 0.420 304 S N 1.590 117.077 115.700 -0.355 0.000 2.502 304 S HA -0.013 4.457 4.470 0.000 0.000 0.215 304 S C 0.630 174.975 174.600 -0.425 0.000 1.009 304 S CA 0.040 58.017 58.200 -0.371 0.000 0.908 304 S CB -0.209 62.899 63.200 -0.154 0.000 0.801 304 S HN 0.317 nan 8.310 nan 0.000 0.505 305 S N 1.899 117.368 115.700 -0.385 0.000 3.570 305 S HA 0.355 4.825 4.470 0.000 0.000 0.259 305 S C -0.478 174.053 174.600 -0.114 0.000 1.150 305 S CA -0.530 57.553 58.200 -0.195 0.000 1.139 305 S CB -1.497 61.646 63.200 -0.095 0.000 1.624 305 S HN 0.450 nan 8.310 nan 0.000 0.525 306 F N 0.869 120.833 119.950 0.023 0.000 2.561 306 F HA 0.378 4.905 4.527 0.000 0.000 0.321 306 F C 1.166 176.975 175.800 0.014 0.000 1.065 306 F CA -1.403 56.607 58.000 0.018 0.000 0.934 306 F CB 2.023 41.035 39.000 0.019 0.000 1.215 306 F HN 0.429 nan 8.300 nan 0.000 0.471 307 S N 0.477 116.307 115.700 0.218 0.000 2.768 307 S HA 0.154 4.624 4.470 0.000 0.000 0.246 307 S C 0.287 174.933 174.600 0.076 0.000 1.006 307 S CA 0.034 58.300 58.200 0.109 0.000 1.075 307 S CB -0.743 62.498 63.200 0.069 0.000 0.786 307 S HN 0.944 nan 8.310 nan 0.000 0.468 308 N N 1.565 120.324 118.700 0.098 0.000 1.861 308 N HA -0.310 4.430 4.740 0.000 0.000 0.216 308 N C 0.890 176.415 175.510 0.025 0.000 0.784 308 N CA 2.051 55.138 53.050 0.062 0.000 4.053 308 N CB -1.393 37.120 38.487 0.044 0.000 0.716 308 N HN 0.638 nan 8.380 nan 0.000 0.274 309 E N 0.821 121.026 120.200 0.008 0.000 2.150 309 E HA -0.133 4.217 4.350 0.000 0.000 0.193 309 E C 1.086 177.646 176.600 -0.068 0.000 0.985 309 E CA 1.282 57.669 56.400 -0.021 0.000 0.814 309 E CB 0.048 29.737 29.700 -0.018 0.000 0.752 309 E HN 0.555 nan 8.360 nan 0.000 0.466 310 E N -0.165 119.979 120.200 -0.092 0.000 2.170 310 E HA -0.038 4.312 4.350 0.000 0.000 0.191 310 E C 1.986 178.368 176.600 -0.363 0.000 0.981 310 E CA 0.534 56.761 56.400 -0.288 0.000 0.830 310 E CB 0.063 29.554 29.700 -0.348 0.000 0.775 310 E HN 0.245 nan 8.360 nan 0.000 0.470 311 A N 2.122 124.909 122.820 -0.055 0.000 1.933 311 A HA -0.263 4.058 4.320 0.000 0.000 0.218 311 A C 2.230 179.829 177.584 0.025 0.000 1.175 311 A CA 1.723 53.825 52.037 0.108 0.000 0.628 311 A CB -0.575 18.538 19.000 0.190 0.000 0.814 311 A HN 0.327 nan 8.150 nan 0.000 0.444 312 Q N -0.498 119.295 119.800 -0.011 0.000 2.230 312 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 312 Q C 1.721 177.700 176.000 -0.036 0.000 0.963 312 Q CA 1.640 57.438 55.803 -0.009 0.000 0.866 312 Q CB -0.212 28.521 28.738 -0.007 0.000 0.931 312 Q HN 0.580 nan 8.270 nan 0.000 0.452 313 K N 0.789 121.133 120.400 -0.094 0.000 2.044 313 K HA 0.035 4.355 4.320 0.000 0.000 0.204 313 K C 2.246 178.781 176.600 -0.107 0.000 1.049 313 K CA 1.112 57.333 56.287 -0.111 0.000 0.945 313 K CB -0.223 32.178 32.500 -0.166 0.000 0.724 313 K HN 0.303 nan 8.250 nan 0.000 0.440 314 A N 1.435 124.148 122.820 -0.179 0.000 1.865 314 A HA -0.318 4.002 4.320 0.000 0.000 0.217 314 A C 2.197 179.810 177.584 0.048 0.000 1.191 314 A CA 1.988 53.985 52.037 -0.066 0.000 0.623 314 A CB -0.817 18.203 19.000 0.034 0.000 0.826 314 A HN 0.428 nan 8.150 nan 0.000 0.444 315 Q N -0.557 119.280 119.800 0.062 0.000 2.112 315 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 315 Q C 2.112 178.142 176.000 0.051 0.000 0.987 315 Q CA 2.019 57.865 55.803 0.072 0.000 0.858 315 Q CB -0.411 28.366 28.738 0.066 0.000 0.905 315 Q HN 0.601 nan 8.270 nan 0.000 0.420 316 A N 0.192 123.027 122.820 0.025 0.000 1.978 316 A HA -0.160 4.160 4.320 0.000 0.000 0.220 316 A C 1.911 179.507 177.584 0.020 0.000 1.170 316 A CA 1.164 53.212 52.037 0.018 0.000 0.636 316 A CB -0.449 18.552 19.000 0.002 0.000 0.810 316 A HN 0.441 nan 8.150 nan 0.000 0.448 317 L N -0.653 120.582 121.223 0.020 0.000 2.095 317 L HA -0.002 4.338 4.340 0.000 0.000 0.204 317 L C 2.570 179.452 176.870 0.020 0.000 1.080 317 L CA 1.489 56.344 54.840 0.026 0.000 0.759 317 L CB -0.550 41.531 42.059 0.036 0.000 0.914 317 L HN 0.315 nan 8.230 nan 0.000 0.439 318 R N -1.041 119.481 120.500 0.036 0.000 2.083 318 R HA -0.205 4.135 4.340 0.000 0.000 0.237 318 R C 2.122 178.437 176.300 0.025 0.000 1.137 318 R CA 1.643 57.750 56.100 0.010 0.000 0.951 318 R CB -0.828 29.529 30.300 0.096 0.000 0.851 318 R HN 0.218 nan 8.270 nan 0.000 0.434 319 L N 0.911 122.187 121.223 0.088 0.000 1.989 319 L HA -0.161 4.179 4.340 0.000 0.000 0.211 319 L C 2.307 179.201 176.870 0.040 0.000 1.071 319 L CA 2.189 57.092 54.840 0.105 0.000 0.749 319 L CB -0.798 41.301 42.059 0.066 0.000 0.890 319 L HN 0.152 nan 8.230 nan 0.000 0.431 320 A N -1.401 121.419 122.820 0.000 0.000 1.883 320 A HA -0.271 4.049 4.320 0.000 0.000 0.217 320 A C 2.526 180.048 177.584 -0.104 0.000 1.186 320 A CA 2.202 54.216 52.037 -0.039 0.000 0.624 320 A CB -1.388 17.604 19.000 -0.014 0.000 0.822 320 A HN 0.582 nan 8.150 nan 0.000 0.444 321 S N -1.087 114.551 115.700 -0.103 0.000 2.372 321 S HA -0.288 4.182 4.470 0.000 0.000 0.227 321 S C 1.857 176.290 174.600 -0.278 0.000 1.044 321 S CA 2.163 60.256 58.200 -0.179 0.000 1.050 321 S CB -0.529 62.556 63.200 -0.191 0.000 0.901 321 S HN 0.781 nan 8.310 nan 0.000 0.447 322 H N 0.168 119.186 119.070 -0.088 0.000 2.299 322 H HA 0.021 4.577 4.556 0.000 0.000 0.302 322 H C 2.139 177.384 175.328 -0.138 0.000 1.078 322 H CA 1.493 57.489 56.048 -0.087 0.000 1.323 322 H CB -0.121 29.617 29.762 -0.040 0.000 1.381 322 H HN 0.223 nan 8.280 nan 0.000 0.498 323 L N 1.008 122.220 121.223 -0.019 0.000 2.043 323 L HA -0.228 4.112 4.340 0.000 0.000 0.212 323 L C 1.916 178.649 176.870 -0.229 0.000 1.075 323 L CA 1.472 56.258 54.840 -0.090 0.000 0.752 323 L CB -1.111 40.900 42.059 -0.081 0.000 0.891 323 L HN 0.453 nan 8.230 nan 0.000 0.432 324 N N -0.272 118.189 118.700 -0.397 0.000 2.084 324 N HA -0.166 4.574 4.740 0.000 0.000 0.190 324 N C 1.862 176.969 175.510 -0.671 0.000 1.030 324 N CA 0.890 53.499 53.050 -0.735 0.000 0.849 324 N CB -0.207 37.433 38.487 -1.413 0.000 1.012 324 N HN 0.132 nan 8.380 nan 0.000 0.423 325 L N 1.631 122.546 121.223 -0.513 0.000 1.990 325 L HA -0.124 4.216 4.340 0.000 0.000 0.213 325 L C 2.383 179.134 176.870 -0.199 0.000 1.072 325 L CA 1.463 56.113 54.840 -0.318 0.000 0.755 325 L CB -1.613 40.392 42.059 -0.091 0.000 0.889 325 L HN 0.114 nan 8.230 nan 0.000 0.432 326 A N -1.519 121.263 122.820 -0.064 0.000 2.024 326 A HA -0.261 4.059 4.320 0.000 0.000 0.220 326 A C 2.364 179.905 177.584 -0.071 0.000 1.164 326 A CA 1.959 54.003 52.037 0.012 0.000 0.643 326 A CB -0.539 18.454 19.000 -0.010 0.000 0.806 326 A HN 0.501 nan 8.150 nan 0.000 0.451 327 M N -1.304 118.179 119.600 -0.195 0.000 2.288 327 M HA -0.084 4.396 4.480 0.000 0.000 0.266 327 M C 1.946 178.139 176.300 -0.178 0.000 1.072 327 M CA 1.469 56.637 55.300 -0.220 0.000 1.132 327 M CB -0.220 32.144 32.600 -0.394 0.000 1.386 327 M HN 0.496 nan 8.290 nan 0.000 0.432 328 C N -0.111 119.050 119.300 -0.231 0.000 2.489 328 C HA -0.079 4.381 4.460 0.000 0.000 0.279 328 C C 2.307 177.207 174.990 -0.150 0.000 1.266 328 C CA 0.954 59.924 59.018 -0.081 0.000 1.707 328 C CB -1.608 26.078 27.740 -0.088 0.000 2.059 328 C HN 0.609 nan 8.230 nan 0.000 0.481 329 H N 0.630 119.639 119.070 -0.102 0.000 2.321 329 H HA -0.175 4.381 4.556 0.000 0.000 0.295 329 H C 2.155 177.319 175.328 -0.273 0.000 1.102 329 H CA 1.691 57.639 56.048 -0.166 0.000 1.266 329 H CB -0.291 29.383 29.762 -0.146 0.000 1.363 329 H HN 0.360 nan 8.280 nan 0.000 0.492 330 L N 0.457 121.622 121.223 -0.096 0.000 2.043 330 L HA -0.239 4.101 4.340 0.000 0.000 0.212 330 L C 2.142 178.878 176.870 -0.224 0.000 1.075 330 L CA 1.192 55.945 54.840 -0.145 0.000 0.752 330 L CB -0.199 41.843 42.059 -0.027 0.000 0.891 330 L HN 0.266 nan 8.230 nan 0.000 0.432 331 K N -0.051 120.184 120.400 -0.275 0.000 2.365 331 K HA 0.029 4.349 4.320 0.000 0.000 0.199 331 K C 1.631 177.980 176.600 -0.418 0.000 1.045 331 K CA 0.817 56.809 56.287 -0.491 0.000 0.962 331 K CB 0.043 31.844 32.500 -1.165 0.000 0.759 331 K HN 0.381 nan 8.250 nan 0.000 0.469 332 L N 0.775 121.820 121.223 -0.297 0.000 2.667 332 L HA 0.089 4.429 4.340 0.000 0.000 0.232 332 L C 0.122 176.834 176.870 -0.262 0.000 1.138 332 L CA 0.003 54.728 54.840 -0.192 0.000 0.921 332 L CB -0.072 41.940 42.059 -0.079 0.000 1.180 332 L HN 0.115 nan 8.230 nan 0.000 0.487 333 Q N -1.272 118.240 119.800 -0.481 0.000 2.416 333 Q HA -0.224 4.116 4.340 0.000 0.000 0.235 333 Q C 0.647 176.057 176.000 -0.984 0.000 0.773 333 Q CA 0.994 56.295 55.803 -0.835 0.000 1.286 333 Q CB -1.845 26.749 28.738 -0.241 0.000 1.556 333 Q HN 0.540 nan 8.270 nan 0.000 0.650 334 A N 0.383 122.811 122.820 -0.654 0.000 3.091 334 A HA 0.472 4.792 4.320 0.000 0.000 0.264 334 A C 0.880 178.215 177.584 -0.415 0.000 1.673 334 A CA -0.420 51.384 52.037 -0.388 0.000 1.362 334 A CB -1.083 17.809 19.000 -0.181 0.000 1.137 334 A HN 0.283 nan 8.150 nan 0.000 0.617 335 F N 0.411 120.322 119.950 -0.065 0.000 2.161 335 F HA -0.222 4.305 4.527 0.000 0.000 0.300 335 F C 2.578 178.302 175.800 -0.127 0.000 1.089 335 F CA 1.796 59.742 58.000 -0.091 0.000 1.282 335 F CB -0.430 38.523 39.000 -0.079 0.000 1.010 335 F HN 0.425 nan 8.300 nan 0.000 0.485 336 S N 0.461 116.178 115.700 0.029 0.000 2.353 336 S HA -0.251 4.219 4.470 0.000 0.000 0.222 336 S C 2.384 176.911 174.600 -0.121 0.000 1.035 336 S CA 1.244 59.423 58.200 -0.035 0.000 1.025 336 S CB -0.861 62.317 63.200 -0.036 0.000 0.902 336 S HN 0.409 nan 8.310 nan 0.000 0.440 337 A N 1.542 124.222 122.820 -0.235 0.000 1.972 337 A HA 0.165 4.485 4.320 0.000 0.000 0.219 337 A C 2.356 179.733 177.584 -0.345 0.000 1.169 337 A CA 1.622 53.406 52.037 -0.422 0.000 0.635 337 A CB -1.068 17.404 19.000 -0.880 0.000 0.810 337 A HN 0.515 nan 8.150 nan 0.000 0.446 338 A N 0.187 122.879 122.820 -0.213 0.000 1.883 338 A HA -0.141 4.179 4.320 0.000 0.000 0.217 338 A C 2.102 179.646 177.584 -0.066 0.000 1.186 338 A CA 1.652 53.663 52.037 -0.044 0.000 0.624 338 A CB -0.635 18.363 19.000 -0.004 0.000 0.822 338 A HN 0.503 nan 8.150 nan 0.000 0.444 339 I N -0.808 119.696 120.570 -0.110 0.000 2.286 339 I HA -0.236 3.934 4.170 0.000 0.000 0.248 339 I C 2.369 178.424 176.117 -0.103 0.000 1.115 339 I CA 1.607 62.817 61.300 -0.150 0.000 1.392 339 I CB -0.319 37.558 38.000 -0.206 0.000 1.065 339 I HN 0.359 nan 8.210 nan 0.000 0.418 340 E N 0.058 120.202 120.200 -0.094 0.000 2.274 340 E HA -0.103 4.247 4.350 0.000 0.000 0.194 340 E C 2.234 178.790 176.600 -0.074 0.000 0.996 340 E CA 0.765 57.118 56.400 -0.078 0.000 0.840 340 E CB 0.131 29.786 29.700 -0.075 0.000 0.772 340 E HN 0.284 nan 8.360 nan 0.000 0.491 341 S N -0.416 115.260 115.700 -0.040 0.000 2.377 341 S HA -0.110 4.360 4.470 0.000 0.000 0.223 341 S C 1.968 176.537 174.600 -0.052 0.000 1.030 341 S CA 0.499 58.706 58.200 0.011 0.000 0.970 341 S CB -0.158 63.115 63.200 0.122 0.000 0.830 341 S HN 0.429 nan 8.310 nan 0.000 0.473 342 C N 2.541 121.813 119.300 -0.047 0.000 2.411 342 C HA -0.053 4.407 4.460 0.000 0.000 0.279 342 C C 2.541 177.488 174.990 -0.072 0.000 1.288 342 C CA 0.537 59.525 59.018 -0.051 0.000 1.764 342 C CB -1.508 26.198 27.740 -0.057 0.000 1.974 342 C HN 0.556 nan 8.230 nan 0.000 0.498 343 N N 1.053 119.699 118.700 -0.090 0.000 2.092 343 N HA -0.078 4.662 4.740 0.000 0.000 0.189 343 N C 1.787 177.208 175.510 -0.148 0.000 1.040 343 N CA 1.016 54.012 53.050 -0.090 0.000 0.845 343 N CB -0.478 37.965 38.487 -0.074 0.000 1.017 343 N HN 0.396 nan 8.380 nan 0.000 0.426 344 K N 1.434 121.684 120.400 -0.251 0.000 2.113 344 K HA -0.047 4.273 4.320 0.000 0.000 0.208 344 K C 1.888 178.227 176.600 -0.434 0.000 1.047 344 K CA 0.963 56.981 56.287 -0.448 0.000 0.928 344 K CB -0.577 31.413 32.500 -0.849 0.000 0.716 344 K HN 0.198 nan 8.250 nan 0.000 0.446 345 A N 1.201 123.840 122.820 -0.300 0.000 1.841 345 A HA -0.100 4.220 4.320 0.000 0.000 0.214 345 A C 2.309 179.868 177.584 -0.042 0.000 1.195 345 A CA 1.171 53.159 52.037 -0.081 0.000 0.611 345 A CB -0.716 18.284 19.000 -0.001 0.000 0.835 345 A HN 0.220 nan 8.150 nan 0.000 0.443 346 L N -0.266 120.929 121.223 -0.046 0.000 2.261 346 L HA -0.219 4.121 4.340 0.000 0.000 0.216 346 L C 2.373 179.231 176.870 -0.020 0.000 1.114 346 L CA 1.297 56.126 54.840 -0.020 0.000 0.777 346 L CB -0.563 41.486 42.059 -0.016 0.000 0.910 346 L HN 0.524 nan 8.230 nan 0.000 0.440 347 E N -0.030 120.145 120.200 -0.041 0.000 2.204 347 E HA -0.155 4.195 4.350 0.000 0.000 0.194 347 E C 2.148 178.744 176.600 -0.007 0.000 0.989 347 E CA 0.822 57.205 56.400 -0.029 0.000 0.824 347 E CB 0.025 29.697 29.700 -0.046 0.000 0.756 347 E HN 0.536 nan 8.360 nan 0.000 0.477 348 L N 0.212 121.436 121.223 0.001 0.000 2.446 348 L HA 0.069 4.409 4.340 0.000 0.000 0.219 348 L C 0.793 177.679 176.870 0.027 0.000 1.116 348 L CA 0.388 55.244 54.840 0.026 0.000 0.844 348 L CB 0.426 42.516 42.059 0.052 0.000 0.970 348 L HN 0.005 nan 8.230 nan 0.000 0.457 349 D N -0.683 119.730 120.400 0.022 0.000 2.752 349 D HA 0.013 4.653 4.640 0.000 0.000 0.242 349 D C 1.032 177.350 176.300 0.029 0.000 1.295 349 D CA 0.236 54.254 54.000 0.030 0.000 0.846 349 D CB 0.710 41.532 40.800 0.037 0.000 1.454 349 D HN 0.011 nan 8.370 nan 0.000 0.535 350 S N 1.372 117.085 115.700 0.021 0.000 2.461 350 S HA -0.174 4.296 4.470 0.000 0.000 0.246 350 S C 0.945 175.564 174.600 0.032 0.000 1.007 350 S CA 0.862 59.073 58.200 0.019 0.000 0.976 350 S CB -0.058 63.148 63.200 0.010 0.000 0.763 350 S HN 0.383 nan 8.310 nan 0.000 0.508 351 N N 1.472 120.203 118.700 0.051 0.000 2.282 351 N HA 0.151 4.891 4.740 0.000 0.000 0.240 351 N C -0.682 174.923 175.510 0.158 0.000 1.182 351 N CA -0.167 52.934 53.050 0.085 0.000 0.874 351 N CB -0.085 38.438 38.487 0.059 0.000 1.126 351 N HN 0.389 nan 8.380 nan 0.000 0.516 352 N N 2.150 120.912 118.700 0.103 0.000 2.434 352 N HA -0.080 4.660 4.740 0.000 0.000 0.268 352 N C 1.123 176.672 175.510 0.065 0.000 1.256 352 N CA 0.399 53.496 53.050 0.079 0.000 0.914 352 N CB 1.061 39.574 38.487 0.042 0.000 1.088 352 N HN 0.296 nan 8.380 nan 0.000 0.478 353 E N 4.070 124.234 120.200 -0.059 0.000 2.058 353 E HA -0.217 4.133 4.350 0.000 0.000 0.194 353 E C 0.902 177.475 176.600 -0.044 0.000 0.997 353 E CA 1.344 57.582 56.400 -0.270 0.000 0.801 353 E CB 0.236 29.312 29.700 -1.040 0.000 0.746 353 E HN 0.574 nan 8.360 nan 0.000 0.450 354 K N -0.304 120.097 120.400 0.002 0.000 2.148 354 K HA -0.048 4.272 4.320 0.000 0.000 0.204 354 K C 2.078 178.747 176.600 0.116 0.000 1.050 354 K CA 0.856 57.211 56.287 0.112 0.000 0.942 354 K CB -0.155 32.365 32.500 0.034 0.000 0.724 354 K HN 0.221 nan 8.250 nan 0.000 0.446 355 G N 1.734 110.573 108.800 0.065 0.000 2.524 355 G HA2 -0.233 3.727 3.960 0.000 0.000 0.215 355 G HA3 -0.233 3.727 3.960 0.000 0.000 0.215 355 G C 1.417 176.359 174.900 0.071 0.000 1.239 355 G CA 0.483 45.612 45.100 0.048 0.000 0.798 355 G HN 0.088 nan 8.290 nan 0.000 0.557 356 L N -0.456 120.815 121.223 0.081 0.000 2.189 356 L HA -0.090 4.250 4.340 0.000 0.000 0.214 356 L C 2.631 179.581 176.870 0.133 0.000 1.097 356 L CA 0.863 55.748 54.840 0.074 0.000 0.764 356 L CB -0.390 41.714 42.059 0.075 0.000 0.900 356 L HN 0.268 nan 8.230 nan 0.000 0.436 357 F N 0.518 120.471 119.950 0.005 0.000 2.074 357 F HA -0.179 4.349 4.527 0.000 0.000 0.293 357 F C 2.786 178.600 175.800 0.024 0.000 1.116 357 F CA 0.764 58.798 58.000 0.057 0.000 1.212 357 F CB 0.079 39.130 39.000 0.084 0.000 0.998 357 F HN -0.066 nan 8.300 nan 0.000 0.471 358 R N -0.107 120.475 120.500 0.136 0.000 2.152 358 R HA -0.167 4.173 4.340 0.000 0.000 0.232 358 R C 2.173 178.452 176.300 -0.036 0.000 1.117 358 R CA 1.082 57.185 56.100 0.005 0.000 0.981 358 R CB -0.333 29.962 30.300 -0.009 0.000 0.870 358 R HN 0.282 nan 8.270 nan 0.000 0.451 359 R N 0.278 120.741 120.500 -0.062 0.000 2.062 359 R HA -0.064 4.276 4.340 0.000 0.000 0.229 359 R C 2.339 178.495 176.300 -0.239 0.000 1.128 359 R CA 1.416 57.413 56.100 -0.173 0.000 0.960 359 R CB -0.498 29.717 30.300 -0.143 0.000 0.855 359 R HN 0.290 nan 8.270 nan 0.000 0.432 360 G N 1.115 109.765 108.800 -0.250 0.000 2.503 360 G HA2 -0.287 3.673 3.960 0.000 0.000 0.221 360 G HA3 -0.287 3.673 3.960 0.000 0.000 0.221 360 G C 1.189 175.851 174.900 -0.398 0.000 1.131 360 G CA 0.867 45.622 45.100 -0.575 0.000 0.756 360 G HN 0.342 nan 8.290 nan 0.000 0.572 361 E N 0.695 120.831 120.200 -0.106 0.000 2.047 361 E HA -0.029 4.321 4.350 0.000 0.000 0.191 361 E C 2.987 179.591 176.600 0.006 0.000 0.987 361 E CA 0.971 57.441 56.400 0.117 0.000 0.799 361 E CB -0.554 29.208 29.700 0.104 0.000 0.752 361 E HN 0.372 nan 8.360 nan 0.000 0.449 362 A N 0.703 123.503 122.820 -0.033 0.000 2.019 362 A HA -0.203 4.117 4.320 0.000 0.000 0.219 362 A C 1.813 179.297 177.584 -0.168 0.000 1.164 362 A CA 1.598 53.634 52.037 -0.002 0.000 0.644 362 A CB -0.708 18.306 19.000 0.023 0.000 0.805 362 A HN 0.311 nan 8.150 nan 0.000 0.449 363 H N -1.574 117.421 119.070 -0.125 0.000 2.268 363 H HA -0.046 4.510 4.556 0.000 0.000 0.304 363 H C 2.012 177.195 175.328 -0.241 0.000 1.064 363 H CA 1.239 57.183 56.048 -0.173 0.000 1.316 363 H CB -0.134 29.533 29.762 -0.159 0.000 1.386 363 H HN 0.395 nan 8.280 nan 0.000 0.496 364 L N 1.269 122.484 121.223 -0.014 0.000 2.129 364 L HA -0.176 4.164 4.340 0.000 0.000 0.212 364 L C 2.244 178.998 176.870 -0.194 0.000 1.087 364 L CA 1.782 56.587 54.840 -0.060 0.000 0.757 364 L CB -0.939 41.230 42.059 0.183 0.000 0.896 364 L HN 0.282 nan 8.230 nan 0.000 0.434 365 A N -0.688 121.956 122.820 -0.294 0.000 1.972 365 A HA -0.102 4.218 4.320 0.000 0.000 0.219 365 A C 1.709 178.909 177.584 -0.640 0.000 1.169 365 A CA 1.730 53.410 52.037 -0.596 0.000 0.635 365 A CB -0.983 17.301 19.000 -1.194 0.000 0.810 365 A HN 0.614 nan 8.150 nan 0.000 0.446 366 V N -3.637 115.980 119.914 -0.495 0.000 2.993 366 V HA 0.334 4.454 4.120 0.000 0.000 0.377 366 V C 0.112 176.020 176.094 -0.309 0.000 1.318 366 V CA -0.029 62.069 62.300 -0.337 0.000 1.312 366 V CB -1.827 29.871 31.823 -0.209 0.000 1.342 366 V HN 0.565 nan 8.190 nan 0.000 0.544 367 N N 1.418 119.868 118.700 -0.416 0.000 2.714 367 N HA -0.192 4.548 4.740 0.000 0.000 0.252 367 N C -0.440 174.466 175.510 -1.006 0.000 1.014 367 N CA 0.878 53.478 53.050 -0.750 0.000 0.735 367 N CB -0.543 37.764 38.487 -0.301 0.000 0.924 367 N HN 0.711 nan 8.380 nan 0.000 0.540 368 D N -0.132 119.790 120.400 -0.797 0.000 2.483 368 D HA 0.142 4.782 4.640 0.000 0.000 0.281 368 D C 0.625 176.647 176.300 -0.464 0.000 1.174 368 D CA -0.386 53.308 54.000 -0.511 0.000 0.938 368 D CB 0.065 40.716 40.800 -0.249 0.000 1.002 368 D HN 0.180 nan 8.370 nan 0.000 0.501 369 F N 0.798 120.742 119.950 -0.010 0.000 2.113 369 F HA -0.098 4.429 4.527 0.000 0.000 0.297 369 F C 2.230 178.028 175.800 -0.005 0.000 1.103 369 F CA 0.541 58.551 58.000 0.016 0.000 1.248 369 F CB -0.262 38.752 39.000 0.024 0.000 0.999 369 F HN 0.131 nan 8.300 nan 0.000 0.475 370 E N 1.047 121.336 120.200 0.148 0.000 2.070 370 E HA -0.202 4.148 4.350 0.000 0.000 0.197 370 E C 2.238 178.818 176.600 -0.032 0.000 1.004 370 E CA 1.406 57.839 56.400 0.056 0.000 0.805 370 E CB -0.669 29.046 29.700 0.025 0.000 0.744 370 E HN 0.375 nan 8.360 nan 0.000 0.451 371 L N -0.197 120.929 121.223 -0.162 0.000 2.093 371 L HA -0.098 4.242 4.340 0.000 0.000 0.208 371 L C 2.336 179.074 176.870 -0.221 0.000 1.085 371 L CA 0.922 55.569 54.840 -0.323 0.000 0.755 371 L CB -0.420 41.153 42.059 -0.810 0.000 0.904 371 L HN 0.175 nan 8.230 nan 0.000 0.435 372 A N 0.148 122.896 122.820 -0.120 0.000 1.898 372 A HA -0.233 4.087 4.320 0.000 0.000 0.216 372 A C 2.391 179.999 177.584 0.041 0.000 1.181 372 A CA 1.596 53.603 52.037 -0.050 0.000 0.620 372 A CB -0.513 18.559 19.000 0.120 0.000 0.819 372 A HN 0.317 nan 8.150 nan 0.000 0.442 373 R N -0.261 120.333 120.500 0.157 0.000 2.091 373 R HA -0.133 4.207 4.340 0.000 0.000 0.238 373 R C 2.290 178.664 176.300 0.123 0.000 1.136 373 R CA 1.593 57.817 56.100 0.206 0.000 0.959 373 R CB -0.471 29.920 30.300 0.151 0.000 0.856 373 R HN 0.437 nan 8.270 nan 0.000 0.437 374 A N 1.398 124.241 122.820 0.038 0.000 1.849 374 A HA -0.244 4.076 4.320 0.000 0.000 0.217 374 A C 1.791 179.381 177.584 0.009 0.000 1.202 374 A CA 2.073 54.116 52.037 0.011 0.000 0.629 374 A CB -0.848 18.135 19.000 -0.029 0.000 0.834 374 A HN 0.465 nan 8.150 nan 0.000 0.447 375 D N -0.948 119.422 120.400 -0.050 0.000 2.104 375 D HA -0.136 4.504 4.640 0.000 0.000 0.194 375 D C 1.837 178.121 176.300 -0.027 0.000 0.994 375 D CA 1.336 55.288 54.000 -0.081 0.000 0.830 375 D CB -0.429 40.266 40.800 -0.175 0.000 0.959 375 D HN 0.584 nan 8.370 nan 0.000 0.452 376 F N 1.237 121.260 119.950 0.121 0.000 2.060 376 F HA -0.162 4.365 4.527 0.000 0.000 0.295 376 F C 2.897 178.728 175.800 0.052 0.000 1.120 376 F CA 0.808 58.877 58.000 0.116 0.000 1.205 376 F CB -0.397 38.693 39.000 0.149 0.000 0.986 376 F HN -0.111 nan 8.300 nan 0.000 0.470 377 Q N 1.184 121.137 119.800 0.256 0.000 2.118 377 Q HA -0.359 3.981 4.340 0.000 0.000 0.211 377 Q C 2.102 178.149 176.000 0.079 0.000 0.998 377 Q CA 2.502 58.386 55.803 0.134 0.000 0.872 377 Q CB -0.221 28.575 28.738 0.098 0.000 0.925 377 Q HN 0.293 nan 8.270 nan 0.000 0.414 378 K N -0.458 119.981 120.400 0.066 0.000 2.148 378 K HA -0.073 4.247 4.320 0.000 0.000 0.204 378 K C 1.795 178.407 176.600 0.020 0.000 1.050 378 K CA 1.237 57.541 56.287 0.027 0.000 0.942 378 K CB -0.245 32.267 32.500 0.019 0.000 0.724 378 K HN 0.114 nan 8.250 nan 0.000 0.446 379 V N 0.878 120.825 119.914 0.054 0.000 2.358 379 V HA -0.201 3.919 4.120 0.000 0.000 0.246 379 V C 2.072 178.180 176.094 0.023 0.000 1.047 379 V CA 1.567 63.896 62.300 0.050 0.000 1.035 379 V CB -0.361 31.431 31.823 -0.053 0.000 0.658 379 V HN 0.252 nan 8.190 nan 0.000 0.452 380 L N -0.401 120.831 121.223 0.015 0.000 2.083 380 L HA -0.215 4.125 4.340 0.000 0.000 0.209 380 L C 2.490 179.328 176.870 -0.052 0.000 1.083 380 L CA 1.908 56.745 54.840 -0.004 0.000 0.752 380 L CB -0.914 41.154 42.059 0.015 0.000 0.899 380 L HN 0.370 nan 8.230 nan 0.000 0.433 381 Q N -0.742 119.025 119.800 -0.055 0.000 2.152 381 Q HA -0.233 4.107 4.340 0.000 0.000 0.206 381 Q C 1.904 177.799 176.000 -0.175 0.000 0.985 381 Q CA 1.421 57.173 55.803 -0.085 0.000 0.863 381 Q CB 0.101 28.802 28.738 -0.062 0.000 0.904 381 Q HN 0.368 nan 8.270 nan 0.000 0.422 382 L N -1.059 119.993 121.223 -0.285 0.000 2.253 382 L HA 0.055 4.395 4.340 0.000 0.000 0.205 382 L C 0.122 176.404 176.870 -0.979 0.000 1.078 382 L CA 1.122 55.569 54.840 -0.654 0.000 0.805 382 L CB -0.041 41.513 42.059 -0.843 0.000 0.963 382 L HN 0.203 nan 8.230 nan 0.000 0.459 383 Y N 0.180 120.437 120.300 -0.071 0.000 2.705 383 Y HA 0.294 4.844 4.550 0.000 0.000 0.355 383 Y C -1.573 174.283 175.900 -0.074 0.000 1.039 383 Y CA -1.635 56.418 58.100 -0.078 0.000 1.233 383 Y CB 0.610 38.997 38.460 -0.121 0.000 1.103 383 Y HN -0.041 nan 8.280 nan 0.000 0.624 384 P HA -0.131 nan 4.420 nan 0.000 0.221 384 P C 0.444 177.763 177.300 0.031 0.000 1.150 384 P CA 1.352 64.460 63.100 0.013 0.000 0.800 384 P CB 0.557 32.252 31.700 -0.007 0.000 0.787 385 N N -0.191 118.539 118.700 0.049 0.000 2.521 385 N HA -0.045 4.695 4.740 0.000 0.000 0.188 385 N C 0.809 176.349 175.510 0.051 0.000 1.146 385 N CA 0.259 53.337 53.050 0.047 0.000 0.893 385 N CB -0.643 37.875 38.487 0.051 0.000 0.975 385 N HN 0.219 nan 8.380 nan 0.000 0.451 386 N N 2.398 121.128 118.700 0.051 0.000 2.440 386 N HA -0.049 4.691 4.740 0.000 0.000 0.265 386 N C 0.891 176.442 175.510 0.068 0.000 1.239 386 N CA 0.163 53.233 53.050 0.034 0.000 0.909 386 N CB 0.828 39.261 38.487 -0.090 0.000 1.066 386 N HN -0.026 nan 8.380 nan 0.000 0.474 387 K N 3.726 124.192 120.400 0.111 0.000 1.973 387 K HA -0.083 4.237 4.320 0.000 0.000 0.210 387 K C 1.720 178.395 176.600 0.125 0.000 1.045 387 K CA 1.402 57.749 56.287 0.100 0.000 0.937 387 K CB -0.964 31.588 32.500 0.087 0.000 0.721 387 K HN 0.655 nan 8.250 nan 0.000 0.438 388 A N 1.762 124.719 122.820 0.228 0.000 1.940 388 A HA -0.123 4.197 4.320 0.000 0.000 0.219 388 A C 2.452 180.136 177.584 0.166 0.000 1.176 388 A CA 2.265 54.409 52.037 0.177 0.000 0.631 388 A CB -0.735 18.324 19.000 0.099 0.000 0.814 388 A HN 0.354 nan 8.150 nan 0.000 0.446 389 A N 0.078 123.139 122.820 0.401 0.000 1.892 389 A HA -0.261 4.059 4.320 0.000 0.000 0.218 389 A C 2.141 179.708 177.584 -0.029 0.000 1.188 389 A CA 2.327 54.471 52.037 0.177 0.000 0.631 389 A CB -0.532 18.461 19.000 -0.013 0.000 0.822 389 A HN 0.607 nan 8.150 nan 0.000 0.447 390 K N -0.693 119.711 120.400 0.006 0.000 2.097 390 K HA -0.153 4.167 4.320 0.000 0.000 0.206 390 K C 2.190 178.759 176.600 -0.051 0.000 1.049 390 K CA 2.093 58.372 56.287 -0.013 0.000 0.933 390 K CB -0.347 32.157 32.500 0.007 0.000 0.717 390 K HN 0.637 nan 8.250 nan 0.000 0.442 391 T N -1.200 113.314 114.554 -0.066 0.000 2.809 391 T HA -0.088 4.262 4.350 0.000 0.000 0.260 391 T C 1.919 176.531 174.700 -0.148 0.000 1.039 391 T CA 0.581 62.633 62.100 -0.080 0.000 1.141 391 T CB -0.153 68.680 68.868 -0.058 0.000 0.869 391 T HN 0.136 nan 8.240 nan 0.000 0.437 392 Q N 1.000 120.618 119.800 -0.303 0.000 2.020 392 Q HA 0.028 4.368 4.340 0.000 0.000 0.202 392 Q C 2.486 178.294 176.000 -0.320 0.000 0.982 392 Q CA 1.249 56.769 55.803 -0.472 0.000 0.838 392 Q CB -1.047 26.947 28.738 -1.240 0.000 0.899 392 Q HN 0.531 nan 8.270 nan 0.000 0.423 393 L N 0.331 121.365 121.223 -0.316 0.000 1.991 393 L HA -0.313 4.027 4.340 0.000 0.000 0.221 393 L C 2.245 179.123 176.870 0.014 0.000 1.079 393 L CA 1.971 56.807 54.840 -0.007 0.000 0.778 393 L CB -0.584 41.503 42.059 0.046 0.000 0.893 393 L HN 0.243 nan 8.230 nan 0.000 0.437 394 A N -0.777 122.029 122.820 -0.024 0.000 1.927 394 A HA -0.237 4.083 4.320 0.000 0.000 0.220 394 A C 2.143 179.724 177.584 -0.006 0.000 1.185 394 A CA 2.341 54.371 52.037 -0.012 0.000 0.639 394 A CB -1.078 17.909 19.000 -0.023 0.000 0.820 394 A HN 0.416 nan 8.150 nan 0.000 0.451 395 V N -0.851 119.056 119.914 -0.011 0.000 2.407 395 V HA -0.335 3.785 4.120 0.000 0.000 0.248 395 V C 2.617 178.738 176.094 0.045 0.000 1.055 395 V CA 1.953 64.260 62.300 0.011 0.000 1.049 395 V CB -1.368 30.465 31.823 0.017 0.000 0.662 395 V HN 0.724 nan 8.190 nan 0.000 0.455 396 C N -0.430 118.934 119.300 0.107 0.000 2.425 396 C HA -0.154 4.306 4.460 0.000 0.000 0.277 396 C C 2.895 177.904 174.990 0.033 0.000 1.280 396 C CA 0.585 59.704 59.018 0.168 0.000 1.744 396 C CB -1.064 26.832 27.740 0.260 0.000 1.989 396 C HN 0.571 nan 8.230 nan 0.000 0.491 397 Q N 0.552 120.366 119.800 0.024 0.000 2.030 397 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 397 Q C 2.266 178.231 176.000 -0.059 0.000 0.986 397 Q CA 1.453 57.249 55.803 -0.011 0.000 0.843 397 Q CB -0.843 27.895 28.738 -0.001 0.000 0.904 397 Q HN 0.688 nan 8.270 nan 0.000 0.420 398 Q N 0.719 120.483 119.800 -0.059 0.000 2.077 398 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 398 Q C 1.968 177.876 176.000 -0.153 0.000 0.989 398 Q CA 1.390 57.145 55.803 -0.081 0.000 0.853 398 Q CB 0.019 28.722 28.738 -0.058 0.000 0.907 398 Q HN 0.263 nan 8.270 nan 0.000 0.418 399 R N 0.093 120.447 120.500 -0.244 0.000 2.081 399 R HA -0.045 4.295 4.340 0.000 0.000 0.235 399 R C 2.388 178.363 176.300 -0.541 0.000 1.131 399 R CA 0.983 56.769 56.100 -0.524 0.000 0.960 399 R CB -0.795 28.886 30.300 -1.031 0.000 0.856 399 R HN 0.400 nan 8.270 nan 0.000 0.436 400 I N 0.622 120.968 120.570 -0.373 0.000 2.676 400 I HA -0.168 4.002 4.170 0.000 0.000 0.259 400 I C 2.402 178.440 176.117 -0.131 0.000 1.194 400 I CA 0.856 62.026 61.300 -0.218 0.000 1.473 400 I CB -0.112 37.836 38.000 -0.086 0.000 1.096 400 I HN 0.116 nan 8.210 nan 0.000 0.443 401 R N 0.509 120.937 120.500 -0.119 0.000 2.062 401 R HA 0.004 4.344 4.340 0.000 0.000 0.226 401 R C 2.406 178.660 176.300 -0.075 0.000 1.125 401 R CA 0.741 56.796 56.100 -0.075 0.000 0.966 401 R CB -0.268 29.996 30.300 -0.060 0.000 0.861 401 R HN 0.320 nan 8.270 nan 0.000 0.433 402 R N 1.024 121.464 120.500 -0.100 0.000 2.083 402 R HA -0.200 4.140 4.340 0.000 0.000 0.237 402 R C 2.383 178.640 176.300 -0.071 0.000 1.137 402 R CA 1.584 57.635 56.100 -0.081 0.000 0.951 402 R CB -0.432 29.811 30.300 -0.096 0.000 0.851 402 R HN 0.368 nan 8.270 nan 0.000 0.434 403 Q N 1.137 120.872 119.800 -0.108 0.000 2.045 403 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 403 Q C 2.253 178.244 176.000 -0.014 0.000 0.991 403 Q CA 1.561 57.325 55.803 -0.065 0.000 0.851 403 Q CB -0.122 28.555 28.738 -0.101 0.000 0.911 403 Q HN 0.325 nan 8.270 nan 0.000 0.418 404 L N 0.163 121.373 121.223 -0.021 0.000 2.012 404 L HA -0.218 4.122 4.340 0.000 0.000 0.210 404 L C 2.661 179.542 176.870 0.018 0.000 1.073 404 L CA 1.108 55.951 54.840 0.005 0.000 0.748 404 L CB -0.801 41.252 42.059 -0.010 0.000 0.891 404 L HN 0.363 nan 8.230 nan 0.000 0.431 405 A N 0.022 122.840 122.820 -0.002 0.000 1.892 405 A HA -0.255 4.065 4.320 0.000 0.000 0.218 405 A C 2.409 180.002 177.584 0.015 0.000 1.188 405 A CA 1.850 53.888 52.037 0.002 0.000 0.631 405 A CB -0.577 18.415 19.000 -0.013 0.000 0.822 405 A HN 0.333 nan 8.150 nan 0.000 0.447 406 R N -0.684 119.823 120.500 0.011 0.000 2.070 406 R HA -0.139 4.201 4.340 0.000 0.000 0.233 406 R C 2.235 178.558 176.300 0.038 0.000 1.137 406 R CA 1.672 57.780 56.100 0.015 0.000 0.945 406 R CB -0.415 29.889 30.300 0.007 0.000 0.845 406 R HN 0.696 nan 8.270 nan 0.000 0.430 407 E N 0.528 120.777 120.200 0.083 0.000 2.077 407 E HA -0.210 4.140 4.350 0.000 0.000 0.193 407 E C 2.028 178.792 176.600 0.273 0.000 0.989 407 E CA 0.978 57.489 56.400 0.185 0.000 0.800 407 E CB -0.027 29.851 29.700 0.297 0.000 0.746 407 E HN 0.226 nan 8.360 nan 0.000 0.452 408 K N 1.454 121.962 120.400 0.180 0.000 2.032 408 K HA -0.203 4.117 4.320 0.000 0.000 0.209 408 K C 2.020 178.691 176.600 0.118 0.000 1.048 408 K CA 1.395 57.773 56.287 0.152 0.000 0.927 408 K CB 0.082 32.620 32.500 0.064 0.000 0.712 408 K HN -0.087 nan 8.250 nan 0.000 0.441 409 K N 0.429 120.867 120.400 0.064 0.000 2.097 409 K HA -0.156 4.164 4.320 0.000 0.000 0.206 409 K C 2.126 178.734 176.600 0.015 0.000 1.049 409 K CA 1.017 57.323 56.287 0.032 0.000 0.933 409 K CB -0.208 32.300 32.500 0.013 0.000 0.717 409 K HN 0.154 nan 8.250 nan 0.000 0.442 410 L N 0.444 121.656 121.223 -0.018 0.000 1.994 410 L HA -0.170 4.170 4.340 0.000 0.000 0.208 410 L C 1.874 178.618 176.870 -0.210 0.000 1.071 410 L CA 1.778 56.531 54.840 -0.146 0.000 0.745 410 L CB -0.892 41.008 42.059 -0.265 0.000 0.892 410 L HN 0.120 nan 8.230 nan 0.000 0.431 411 Y N -0.192 120.128 120.300 0.033 0.000 2.352 411 Y HA -0.091 4.459 4.550 0.000 0.000 0.292 411 Y C 2.493 178.441 175.900 0.079 0.000 1.136 411 Y CA 1.154 59.285 58.100 0.052 0.000 1.227 411 Y CB -0.854 37.628 38.460 0.037 0.000 0.991 411 Y HN 0.327 nan 8.280 nan 0.000 0.545 412 A N 0.669 123.577 122.820 0.146 0.000 1.858 412 A HA -0.243 4.077 4.320 0.000 0.000 0.216 412 A C 1.947 179.615 177.584 0.141 0.000 1.190 412 A CA 2.142 54.246 52.037 0.112 0.000 0.617 412 A CB -0.976 18.058 19.000 0.057 0.000 0.827 412 A HN 0.527 nan 8.150 nan 0.000 0.443 413 N N -0.276 118.468 118.700 0.074 0.000 2.084 413 N HA -0.128 4.612 4.740 0.000 0.000 0.190 413 N C 1.799 177.347 175.510 0.063 0.000 1.030 413 N CA 1.849 54.934 53.050 0.057 0.000 0.849 413 N CB -0.318 38.174 38.487 0.008 0.000 1.012 413 N HN 0.402 nan 8.380 nan 0.000 0.423 414 M N -0.409 119.211 119.600 0.033 0.000 2.195 414 M HA -0.207 4.273 4.480 0.000 0.000 0.260 414 M C 1.666 178.014 176.300 0.080 0.000 1.066 414 M CA 1.333 56.646 55.300 0.021 0.000 1.089 414 M CB -0.563 32.023 32.600 -0.023 0.000 1.377 414 M HN 0.237 nan 8.290 nan 0.000 0.411 415 F N 1.482 121.443 119.950 0.019 0.000 2.037 415 F HA -0.153 4.374 4.527 0.000 0.000 0.291 415 F C 2.234 178.043 175.800 0.014 0.000 1.137 415 F CA 1.721 59.738 58.000 0.028 0.000 1.178 415 F CB -0.405 38.619 39.000 0.040 0.000 0.995 415 F HN 0.098 nan 8.300 nan 0.000 0.472 416 E N -0.033 120.327 120.200 0.266 0.000 2.095 416 E HA -0.395 3.955 4.350 0.000 0.000 0.212 416 E C 2.225 178.800 176.600 -0.041 0.000 1.044 416 E CA 1.885 58.361 56.400 0.126 0.000 0.857 416 E CB -0.427 29.353 29.700 0.133 0.000 0.764 416 E HN 0.170 nan 8.360 nan 0.000 0.462 417 R N 1.285 121.769 120.500 -0.025 0.000 2.115 417 R HA -0.168 4.172 4.340 0.000 0.000 0.239 417 R C 2.243 178.482 176.300 -0.101 0.000 1.133 417 R CA 1.603 57.674 56.100 -0.049 0.000 0.935 417 R CB -0.979 29.302 30.300 -0.032 0.000 0.853 417 R HN 0.237 nan 8.270 nan 0.000 0.433 418 L N -0.234 120.898 121.223 -0.153 0.000 2.013 418 L HA -0.223 4.117 4.340 0.000 0.000 0.212 418 L C 2.481 179.211 176.870 -0.234 0.000 1.073 418 L CA 1.669 56.394 54.840 -0.192 0.000 0.753 418 L CB -0.704 41.211 42.059 -0.239 0.000 0.890 418 L HN 0.454 nan 8.230 nan 0.000 0.432 419 A N -0.435 122.169 122.820 -0.360 0.000 1.892 419 A HA -0.311 4.009 4.320 0.000 0.000 0.218 419 A C 2.253 179.753 177.584 -0.139 0.000 1.188 419 A CA 2.163 54.024 52.037 -0.294 0.000 0.631 419 A CB -0.657 18.155 19.000 -0.314 0.000 0.822 419 A HN 0.552 nan 8.150 nan 0.000 0.447 420 E N -0.528 119.611 120.200 -0.102 0.000 2.077 420 E HA -0.268 4.082 4.350 0.000 0.000 0.193 420 E C 1.922 178.489 176.600 -0.055 0.000 0.989 420 E CA 1.501 57.867 56.400 -0.057 0.000 0.800 420 E CB -0.167 29.510 29.700 -0.039 0.000 0.746 420 E HN 0.564 nan 8.360 nan 0.000 0.452 421 E N 0.753 120.914 120.200 -0.066 0.000 2.265 421 E HA -0.197 4.153 4.350 0.000 0.000 0.196 421 E C 1.688 178.256 176.600 -0.053 0.000 0.996 421 E CA 1.289 57.657 56.400 -0.054 0.000 0.832 421 E CB 0.015 29.681 29.700 -0.057 0.000 0.756 421 E HN 0.401 nan 8.360 nan 0.000 0.491 422 E N -0.664 119.496 120.200 -0.067 0.000 2.140 422 E HA -0.058 4.292 4.350 0.000 0.000 0.191 422 E C 1.482 178.058 176.600 -0.041 0.000 0.973 422 E CA 0.466 56.832 56.400 -0.058 0.000 0.829 422 E CB 0.031 29.684 29.700 -0.078 0.000 0.781 422 E HN 0.213 nan 8.360 nan 0.000 0.466 423 N N 1.490 120.166 118.700 -0.040 0.000 2.334 423 N HA -0.132 4.608 4.740 0.000 0.000 0.187 423 N C -0.097 175.401 175.510 -0.020 0.000 1.016 423 N CA 0.879 53.914 53.050 -0.026 0.000 0.879 423 N CB -0.079 38.395 38.487 -0.022 0.000 0.965 423 N HN 0.124 nan 8.380 nan 0.000 0.438 424 K N 1.208 121.595 120.400 -0.022 0.000 2.336 424 K HA 0.326 4.646 4.320 0.000 0.000 0.290 424 K C -0.215 176.376 176.600 -0.015 0.000 1.067 424 K CA -0.103 56.174 56.287 -0.017 0.000 0.962 424 K CB 0.591 33.080 32.500 -0.018 0.000 1.008 424 K HN 0.075 nan 8.250 nan 0.000 0.467 425 A N 0.000 122.813 122.820 -0.012 0.000 2.254 425 A HA 0.000 4.320 4.320 0.000 0.000 0.244 425 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 425 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 425 A HN 0.000 nan 8.150 nan 0.000 0.486